N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C27H24N4O4S — CID 1233260

About N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 1233260) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 1233260
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: COc1ccc(/N=C2/SC(=Cc3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1
• InChI: InChI=1S/C27H24N4O4S/c1-30-26(33)24(36-27(30)29-19-9-11-20(34-2)12-10-19)14-18-16-31(23-8-4-3-7-22(18)23)17-25(32)28-15-21-6-5-13-35-21/h3-14,16H,15,17H2,1-2H3,(H,28,32)/b24-14?,29-27+
• InChIKey: DYWJCHUXCPBYOV-DIIRKOFPSA-N
• XLogP: 4.79
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
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 N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 1233260) is N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is COc1ccc(/N=C2/SC(=Cc3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is DYWJCHUXCPBYOV-DIIRKOFPSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-30-26(33)24(36-27(30)29-19-9-11-20(34-2)12-10-19)14-18-16-31(23-8-4-3-7-22(18)23)17-25(32)28-15-21-6-5-13-35-21/h3-14,16H,15,17H2,1-2H3,(H,28,32)/b24-14?,29-27+.

What are the key properties of N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 500.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 1233260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).