4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid

C31H21Cl3N2O4S — CID 4240642

About 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 4240642) has the molecular formula C31H21Cl3N2O4S and a molecular weight of 623.95 g/mol. Its IUPAC name is 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
• PubChem CID: 4240642
• Molecular Formula: C31H21Cl3N2O4S
• Molecular Weight: 623.95 g/mol
• Exact Mass: 622.03
• IUPAC Name: 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2C(=O)C(=Cc3cc(Cl)c(OCc4ccccc4Cl)c(Cl)c3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C31H21Cl3N2O4S/c32-24-9-5-4-6-22(24)18-40-28-25(33)14-20(15-26(28)34)16-27-29(37)36(17-19-10-12-21(13-11-19)30(38)39)31(41-27)35-23-7-2-1-3-8-23/h1-16H,17-18H2,(H,38,39)/b27-16?,35-31-
• InChIKey: AZUSFDIHHVKTIV-RAWFKEKWSA-N
• XLogP: 8.73
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.95
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The IUPAC name of 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 4240642) is 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)C(=Cc3cc(Cl)c(OCc4ccccc4Cl)c(Cl)c3)S/C2=N\c2ccccc2)cc1.

What is the InChIKey of 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The InChIKey is AZUSFDIHHVKTIV-RAWFKEKWSA-N. The full InChI is InChI=1S/C31H21Cl3N2O4S/c32-24-9-5-4-6-22(24)18-40-28-25(33)14-20(15-26(28)34)16-27-29(37)36(17-19-10-12-21(13-11-19)30(38)39)31(41-27)35-23-7-2-1-3-8-23/h1-16H,17-18H2,(H,38,39)/b27-16?,35-31-.

What are the key properties of 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 623.95 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4240642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).