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

C27H21N3O3S — CID 3971998

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

4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 3971998) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• PubChem CID: 3971998
• Molecular Formula: C27H21N3O3S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.13
• IUPAC Name: 4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(C=C2S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C27H21N3O3S/c31-25-24(16-18-10-12-19(13-11-18)26(32)33)34-27(29-21-6-2-1-3-7-21)30(25)15-14-20-17-28-23-9-5-4-8-22(20)23/h1-13,16-17,28H,14-15H2,(H,32,33)/b24-16?,29-27-
• InChIKey: GZYUGJCRUVPNRJ-LAVRLQIKSA-N
• XLogP: 5.71
• TPSA: 85.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 3971998) is 4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

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

The canonical SMILES for 4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=C2S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1.

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

The InChIKey is GZYUGJCRUVPNRJ-LAVRLQIKSA-N. The full InChI is InChI=1S/C27H21N3O3S/c31-25-24(16-18-10-12-19(13-11-18)26(32)33)34-27(29-21-6-2-1-3-7-21)30(25)15-14-20-17-28-23-9-5-4-8-22(20)23/h1-13,16-17,28H,14-15H2,(H,32,33)/b24-16?,29-27-.

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

4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 467.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 3971998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).