2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C29H27N3O3S3 — CID 126151186

About 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126151186) has the molecular formula C29H27N3O3S3 and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126151186
• Molecular Formula: C29H27N3O3S3
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.12
• IUPAC Name: 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(Cc4ccc(OC)cc4)C3=O)cn(CC(=O)NCc3cccs3)c12
• InChI: InChI=1S/C29H27N3O3S3/c1-3-20-6-4-8-24-21(17-31(27(20)24)18-26(33)30-15-23-7-5-13-37-23)14-25-28(34)32(29(36)38-25)16-19-9-11-22(35-2)12-10-19/h4-14,17H,3,15-16,18H2,1-2H3,(H,30,33)/b25-14-
• InChIKey: HBYSVNYPCADUIM-QFEZKATASA-N
• XLogP: 5.99
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.99
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126151186) is 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CCc1cccc2c(/C=C3\SC(=S)N(Cc4ccc(OC)cc4)C3=O)cn(CC(=O)NCc3cccs3)c12.

What is the InChIKey of 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is HBYSVNYPCADUIM-QFEZKATASA-N. The full InChI is InChI=1S/C29H27N3O3S3/c1-3-20-6-4-8-24-21(17-31(27(20)24)18-26(33)30-15-23-7-5-13-37-23)14-25-28(34)32(29(36)38-25)16-19-9-11-22(35-2)12-10-19/h4-14,17H,3,15-16,18H2,1-2H3,(H,30,33)/b25-14-.

What are the key properties of 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 561.75 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126151186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).