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

C28H26N4O4S — CID 86206579

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

N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide (PubChem CID 86206579) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
• PubChem CID: 86206579
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
• SMILES: COc1ccc(/N=C2/S/C(=C\c3c(C)n(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1
• InChI: InChI=1S/C28H26N4O4S/c1-18-23(15-25-27(34)31(2)28(37-25)30-19-10-12-20(35-3)13-11-19)22-8-4-5-9-24(22)32(18)17-26(33)29-16-21-7-6-14-36-21/h4-15H,16-17H2,1-3H3,(H,29,33)/b25-15-,30-28+
• InChIKey: QIKBALAVCGGLNF-UNAWRRCPSA-N
• XLogP: 5.10
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.10
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-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide (CID 86206579) is N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide is COc1ccc(/N=C2/S/C(=C\c3c(C)n(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1.

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

The InChIKey is QIKBALAVCGGLNF-UNAWRRCPSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-18-23(15-25-27(34)31(2)28(37-25)30-19-10-12-20(35-3)13-11-19)22-8-4-5-9-24(22)32(18)17-26(33)29-16-21-7-6-14-36-21/h4-15H,16-17H2,1-3H3,(H,29,33)/b25-15-,30-28+.

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

N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide has a molecular weight of 514.61 g/mol, XLogP of 5.10, 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-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide is sourced from PubChem (CID 86206579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).