2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C26H27N3O4S2 — CID 126155476

About 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126155476) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 126155476
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)Cn1cc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C26H27N3O4S2/c1-32-13-5-12-27-24(30)17-28-16-19(21-6-3-4-7-22(21)28)14-23-25(31)29(26(34)35-23)15-18-8-10-20(33-2)11-9-18/h3-4,6-11,14,16H,5,12-13,15,17H2,1-2H3,(H,27,30)/b23-14-
• InChIKey: YYDKXERVWRIYOR-UCQKPKSFSA-N
• XLogP: 4.20
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126155476) is 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c2ccccc21.

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

The InChIKey is YYDKXERVWRIYOR-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-32-13-5-12-27-24(30)17-28-16-19(21-6-3-4-7-22(21)28)14-23-25(31)29(26(34)35-23)15-18-8-10-20(33-2)11-9-18/h3-4,6-11,14,16H,5,12-13,15,17H2,1-2H3,(H,27,30)/b23-14-.

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

2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 509.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126155476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).