3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C29H21N3O5S — CID 98634099

About 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 98634099) has the molecular formula C29H21N3O5S and a molecular weight of 523.57 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 98634099
• Molecular Formula: C29H21N3O5S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.12
• IUPAC Name: 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C29H21N3O5S/c33-26-25(17-24-10-5-15-31(24)23-9-4-6-21(16-23)28(36)37)38-29(30-22-7-2-1-3-8-22)32(26)18-19-11-13-20(14-12-19)27(34)35/h1-17H,18H2,(H,34,35)(H,36,37)/b25-17-,30-29-
• InChIKey: WNDTVRNCPWPHSD-AWMZFSGVSA-N
• XLogP: 5.68
• TPSA: 112.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 98634099) is 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S/C2=N\c2ccccc2)cc1.

What is the InChIKey of 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is WNDTVRNCPWPHSD-AWMZFSGVSA-N. The full InChI is InChI=1S/C29H21N3O5S/c33-26-25(17-24-10-5-15-31(24)23-9-4-6-21(16-23)28(36)37)38-29(30-22-7-2-1-3-8-22)32(26)18-19-11-13-20(14-12-19)27(34)35/h1-17H,18H2,(H,34,35)(H,36,37)/b25-17-,30-29-.

What are the key properties of 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 523.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 98634099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).