propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C28H26N2O6S — CID 5131567

About propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 5131567) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 5131567
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCN1C(=O)C(=Cc2ccc(-c3ccccc3C(=O)OC(C)C)o2)S/C1=N\c1cccc(C(=O)OC)c1
• InChI: InChI=1S/C28H26N2O6S/c1-5-30-25(31)24(37-28(30)29-19-10-8-9-18(15-19)26(32)34-4)16-20-13-14-23(36-20)21-11-6-7-12-22(21)27(33)35-17(2)3/h6-17H,5H2,1-4H3/b24-16?,29-28-
• InChIKey: FPFNXXIQXVPLGI-NNUBMLDVSA-N
• XLogP: 5.92
• TPSA: 98.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.92
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 propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 5131567) is propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCN1C(=O)C(=Cc2ccc(-c3ccccc3C(=O)OC(C)C)o2)S/C1=N\c1cccc(C(=O)OC)c1.

What is the InChIKey of propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is FPFNXXIQXVPLGI-NNUBMLDVSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-5-30-25(31)24(37-28(30)29-19-10-8-9-18(15-19)26(32)34-4)16-20-13-14-23(36-20)21-11-6-7-12-22(21)27(33)35-17(2)3/h6-17H,5H2,1-4H3/b24-16?,29-28-.

What are the key properties of propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 518.59 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 5131567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).