3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid

C34H27N3O4S — CID 21170680

About 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid

3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid (PubChem CID 21170680) has the molecular formula C34H27N3O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
• PubChem CID: 21170680
• Molecular Formula: C34H27N3O4S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.17
• IUPAC Name: 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3cn(Cc4cccc(C(=O)O)c4)c4ccccc34)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C34H27N3O4S/c1-41-28-16-14-23(15-17-28)21-37-32(38)31(42-34(37)35-27-10-3-2-4-11-27)19-26-22-36(30-13-6-5-12-29(26)30)20-24-8-7-9-25(18-24)33(39)40/h2-19,22H,20-21H2,1H3,(H,39,40)/b31-19+,35-34-
• InChIKey: KDPXCOIFLBNQNS-RACKAPSESA-N
• XLogP: 7.20
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
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-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid (CID 21170680) is 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid is COc1ccc(CN2C(=O)/C(=C\c3cn(Cc4cccc(C(=O)O)c4)c4ccccc34)S/C2=N\c2ccccc2)cc1.

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

The InChIKey is KDPXCOIFLBNQNS-RACKAPSESA-N. The full InChI is InChI=1S/C34H27N3O4S/c1-41-28-16-14-23(15-17-28)21-37-32(38)31(42-34(37)35-27-10-3-2-4-11-27)19-26-22-36(30-13-6-5-12-29(26)30)20-24-8-7-9-25(18-24)33(39)40/h2-19,22H,20-21H2,1H3,(H,39,40)/b31-19+,35-34-.

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

3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 573.67 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 21170680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).