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

C26H33N3O2S2 — CID 126130912

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

N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126130912) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126130912
• Molecular Formula: C26H33N3O2S2
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.20
• IUPAC Name: N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(CC(C)C)C3=O)cn(CC(=O)NC3CCCCC3)c12
• InChI: InChI=1S/C26H33N3O2S2/c1-4-18-9-8-12-21-19(13-22-25(31)29(14-17(2)3)26(32)33-22)15-28(24(18)21)16-23(30)27-20-10-6-5-7-11-20/h8-9,12-13,15,17,20H,4-7,10-11,14,16H2,1-3H3,(H,27,30)/b22-13-
• InChIKey: AZJVONFUQHSRQK-XKZIYDEJSA-N
• XLogP: 5.51
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126130912) is N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

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

The canonical SMILES for N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is CCc1cccc2c(/C=C3\SC(=S)N(CC(C)C)C3=O)cn(CC(=O)NC3CCCCC3)c12.

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

The InChIKey is AZJVONFUQHSRQK-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-4-18-9-8-12-21-19(13-22-25(31)29(14-17(2)3)26(32)33-22)15-28(24(18)21)16-23(30)27-20-10-6-5-7-11-20/h8-9,12-13,15,17,20H,4-7,10-11,14,16H2,1-3H3,(H,27,30)/b22-13-.

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

N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 483.70 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).