N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide

C27H29N3O4S2 — CID 4759287

About N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide

N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (PubChem CID 4759287) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
• PubChem CID: 4759287
• Molecular Formula: C27H29N3O4S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C27H29N3O4S2/c1-33-22-14-13-20(18-23(22)34-2)19-24-26(32)30(27(35)36-24)16-8-4-7-12-25(31)29(17-9-15-28)21-10-5-3-6-11-21/h3,5-6,10-11,13-14,18-19H,4,7-9,12,16-17H2,1-2H3
• InChIKey: YVOPSLQYPAFMHA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
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 N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

The IUPAC name of N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (CID 4759287) is N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.

What is the SMILES notation for N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

The canonical SMILES for N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1OC.

What is the InChIKey of N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

The InChIKey is YVOPSLQYPAFMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-33-22-14-13-20(18-23(22)34-2)19-24-26(32)30(27(35)36-24)16-8-4-7-12-25(31)29(17-9-15-28)21-10-5-3-6-11-21/h3,5-6,10-11,13-14,18-19H,4,7-9,12,16-17H2,1-2H3.

What are the key properties of N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide has a molecular weight of 523.68 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is sourced from PubChem (CID 4759287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).