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

C32H25N3O5S — CID 4320349

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

5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 4320349) has the molecular formula C32H25N3O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 4320349
• Molecular Formula: C32H25N3O5S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.15
• IUPAC Name: 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• SMILES: O=C(O)c1ccc(COc2ccc(C=C3S/C(=N\c4ccccc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2)o1
• InChI: InChI=1S/C32H25N3O5S/c36-30-29(18-21-10-12-24(13-11-21)39-20-25-14-15-28(40-25)31(37)38)41-32(34-23-6-2-1-3-7-23)35(30)17-16-22-19-33-27-9-5-4-8-26(22)27/h1-15,18-19,33H,16-17,20H2,(H,37,38)/b29-18?,34-32-
• InChIKey: JAANTCNCKNAOKP-NNSAGAGBSA-N
• XLogP: 6.88
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	6.88
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 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 4320349) is 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

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

The canonical SMILES for 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(COc2ccc(C=C3S/C(=N\c4ccccc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2)o1.

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

The InChIKey is JAANTCNCKNAOKP-NNSAGAGBSA-N. The full InChI is InChI=1S/C32H25N3O5S/c36-30-29(18-21-10-12-24(13-11-21)39-20-25-14-15-28(40-25)31(37)38)41-32(34-23-6-2-1-3-7-23)35(30)17-16-22-19-33-27-9-5-4-8-26(22)27/h1-15,18-19,33H,16-17,20H2,(H,37,38)/b29-18?,34-32-.

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

5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 563.64 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 4320349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).