3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C27H21N3O5S — CID 126110499

About 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126110499) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 126110499
• Molecular Formula: C27H21N3O5S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.12
• IUPAC Name: 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• SMILES: COc1ccc(/N=C2\S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C27H21N3O5S/c1-34-22-11-9-19(10-12-22)28-27-30(17-23-8-4-14-35-23)25(31)24(36-27)16-21-7-3-13-29(21)20-6-2-5-18(15-20)26(32)33/h2-16H,17H2,1H3,(H,32,33)/b24-16-,28-27-
• InChIKey: FZTZXMKDMFDRSP-HSIVCTKQSA-N
• XLogP: 5.58
• TPSA: 97.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126110499) is 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is COc1ccc(/N=C2\S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is FZTZXMKDMFDRSP-HSIVCTKQSA-N. The full InChI is InChI=1S/C27H21N3O5S/c1-34-22-11-9-19(10-12-22)28-27-30(17-23-8-4-14-35-23)25(31)24(36-27)16-21-7-3-13-29(21)20-6-2-5-18(15-20)26(32)33/h2-16H,17H2,1H3,(H,32,33)/b24-16-,28-27-.

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

3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 499.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126110499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).