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

C27H18N3O4S- — CID 7011126

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

3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 7011126) has the molecular formula C27H18N3O4S- and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 7011126
• Molecular Formula: C27H18N3O4S-
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.10
• IUPAC Name: 3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: O=C([O-])c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)o2)c1
• InChI: InChI=1S/C27H19N3O4S/c31-25-24(15-22-11-12-23(34-22)19-7-4-8-20(14-19)26(32)33)35-27(29-21-9-2-1-3-10-21)30(25)17-18-6-5-13-28-16-18/h1-16H,17H2,(H,32,33)/p-1/b24-15-,29-27-
• InChIKey: ZLYWEIVZLOABSE-GDXYPYGWSA-M
• XLogP: 4.51
• TPSA: 98.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
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-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of 3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 7011126) is 3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for 3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is O=C([O-])c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)o2)c1.

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

The InChIKey is ZLYWEIVZLOABSE-GDXYPYGWSA-M. The full InChI is InChI=1S/C27H19N3O4S/c31-25-24(15-22-11-12-23(34-22)19-7-4-8-20(14-19)26(32)33)35-27(29-21-9-2-1-3-10-21)30(25)17-18-6-5-13-28-16-18/h1-16H,17H2,(H,32,33)/p-1/b24-15-,29-27-.

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

3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 480.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7011126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).