(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H22N2O6S — CID 5470242

IUPAC(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H22N2O6S/c1-31-20-12-16(13-21(32-2)23(20)33-3)14-22-24(28)26(18-10-7-11-19(15-18)27(29)30)25(34-22)17-8-5-4-6-9-17/h4-15,25H,1-3H3/b22-14+
InChIKeyNZVKIFPBOUWGEQ-HYARGMPZSA-N
MW478.53 g/mol
LogP5.44
Rot. Bonds7

About (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 5470242) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID5470242
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H22N2O6S/c1-31-20-12-16(13-21(32-2)23(20)33-3)14-22-24(28)26(18-10-7-11-19(15-18)27(29)30)25(34-22)17-8-5-4-6-9-17/h4-15,25H,1-3H3/b22-14+
InChIKeyNZVKIFPBOUWGEQ-HYARGMPZSA-N
XLogP5.44
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 5470242) is (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC.
What is the InChIKey of (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NZVKIFPBOUWGEQ-HYARGMPZSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-31-20-12-16(13-21(32-2)23(20)33-3)14-22-24(28)26(18-10-7-11-19(15-18)27(29)30)25(34-22)17-8-5-4-6-9-17/h4-15,25H,1-3H3/b22-14+.
What are the key properties of (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 478.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5470242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).