methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

C31H24N4O4S — CID 126396129

About methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126396129) has the molecular formula C31H24N4O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126396129
• Molecular Formula: C31H24N4O4S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.15
• IUPAC Name: methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(Cn2cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)c3ccccc32)o1
• InChI: InChI=1S/C31H24N4O4S/c1-38-30(37)27-14-13-24(39-27)20-34-19-22(25-11-5-6-12-26(25)34)16-28-29(36)35(18-21-8-7-15-32-17-21)31(40-28)33-23-9-3-2-4-10-23/h2-17,19H,18,20H2,1H3/b28-16-,33-31-
• InChIKey: IVOOIHHXIYUBOS-XSLNYXNTSA-N
• XLogP: 6.27
• TPSA: 89.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126396129) is methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)c3ccccc32)o1.

What is the InChIKey of methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The InChIKey is IVOOIHHXIYUBOS-XSLNYXNTSA-N. The full InChI is InChI=1S/C31H24N4O4S/c1-38-30(37)27-14-13-24(39-27)20-34-19-22(25-11-5-6-12-26(25)34)16-28-29(36)35(18-21-8-7-15-32-17-21)31(40-28)33-23-9-3-2-4-10-23/h2-17,19H,18,20H2,1H3/b28-16-,33-31-.

What are the key properties of methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126396129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).