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

C30H25N3O4S — CID 126161037

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

propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126161037) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126161037
• Molecular Formula: C30H25N3O4S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.16
• IUPAC Name: propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CC(C)OC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)o2)c1
• InChI: InChI=1S/C30H25N3O4S/c1-20(2)36-29(35)23-10-6-9-22(16-23)26-14-13-25(37-26)17-27-28(34)33(19-21-8-7-15-31-18-21)30(38-27)32-24-11-4-3-5-12-24/h3-18,20H,19H2,1-2H3/b27-17+,32-30-
• InChIKey: OXQWQFULCYCVHW-FLNDSNKGSA-N
• XLogP: 6.71
• TPSA: 85.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.71
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 propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126161037) is propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

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

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

The InChIKey is OXQWQFULCYCVHW-FLNDSNKGSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-20(2)36-29(35)23-10-6-9-22(16-23)26-14-13-25(37-26)17-27-28(34)33(19-21-8-7-15-31-18-21)30(38-27)32-24-11-4-3-5-12-24/h3-18,20H,19H2,1-2H3/b27-17+,32-30-.

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

propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 523.61 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126161037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).