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

C30H23N3O5S — CID 126397830

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

methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126397830) has the molecular formula C30H23N3O5S and a molecular weight of 537.60 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126397830
• Molecular Formula: C30H23N3O5S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.14
• IUPAC Name: methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-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(Cc4ccco4)C3=O)c3ccccc32)o1
• InChI: InChI=1S/C30H23N3O5S/c1-36-29(35)26-14-13-23(38-26)18-32-17-20(24-11-5-6-12-25(24)32)16-27-28(34)33(19-22-10-7-15-37-22)30(39-27)31-21-8-3-2-4-9-21/h2-17H,18-19H2,1H3/b27-16-,31-30-
• InChIKey: PQDQSIFGZKNAKY-ZHELPIKKSA-N
• XLogP: 6.47
• TPSA: 90.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	6.47
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)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126397830) is methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-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(Cc4ccco4)C3=O)c3ccccc32)o1.

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

The InChIKey is PQDQSIFGZKNAKY-ZHELPIKKSA-N. The full InChI is InChI=1S/C30H23N3O5S/c1-36-29(35)26-14-13-23(38-26)18-32-17-20(24-11-5-6-12-25(24)32)16-27-28(34)33(19-22-10-7-15-37-22)30(39-27)31-21-8-3-2-4-9-21/h2-17H,18-19H2,1H3/b27-16-,31-30-.

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

methyl 5-[[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 537.60 g/mol, XLogP of 6.47, 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)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).