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Chemical Product CAS:6529-70-0(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-thioxo-1,3-thiazolidin-4-one

CAS:6529-70-0
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-thioxo-1,3-thiazolidin-4-one

  • CAS No:

    6529-70-0
  • Name:

    (5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-thioxo-1,3-thiazolidin-4-one
  • Molecular Formula:

    C18H14N2O6S2
  • Molecular Weight:

    418.4436
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(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl ( CASNO:6529-70-0 )

Identification and Related Records
Name:
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-thioxo-1,3-thiazolidin-4-one
CAS Registry number:
6529-70-0
Iupac name:
(5E)-5-[(4-hydroxy-3,
5-dimethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,
3-thiazolidin-4-one
Synonyms:
4-thiazolidinone, 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-(4-nitrophenyl)-2-thioxo-, (5E)-
Molecular Formula:
C18H14N2O6S2
Molecular Weight:
418.4436
Inchi:
InChI=1/C18H14N2O6S2/c1-25-13-7-10(8-14(26-2)16(13)21)9-15-17(22)19(18(27)28-15)11-3-5-12(6-4-11)20(23)24/h3-9,21H,1-2H3/b15-9+
Canonical SMILES:
COC1=CC(=CC(=C1O)OC)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)[N+](=O)[O-]
Isomers smiles:
COC1=CC(=CC(=C1O)OC)/C=C/2\C(=O)N(C(=S)S2)C3=CC=C(C=C3)[N+](=O)[O-]
Chemical and Physical Properties
Density:
1.58g/cm3
Boiling Point:
620.2°C at 760 mmHg
Refractive Index:
1.742
Flash Point:
328.9°C
Computed Properties:
Molecular Weight:418.44356 [g/mol]
Molecular Formula:C18H14N2O6S2
XLogP3-AA:4
H-Bond Donor:1
H-Bond Acceptor:8
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:418.029328
MonoIsotopic Mass:418.029328
Topological Polar Surface Area:162
Heavy Atom Count:28
Formal Charge:0
Complexity:645
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:5.4
Conformer Sampling RMSD:0.8
CID Conformer Count:2
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