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

C26H27N3O3S2 — CID 6203567

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

N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (PubChem CID 6203567) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
• PubChem CID: 6203567
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C26H27N3O3S2/c1-32-22-14-12-20(13-15-22)19-23-25(31)29(26(33)34-23)17-7-3-6-11-24(30)28(18-8-16-27)21-9-4-2-5-10-21/h2,4-5,9-10,12-15,19H,3,6-8,11,17-18H2,1H3/b23-19-
• InChIKey: XBQFSXKTWREAKR-NMWGTECJSA-N
• XLogP: 5.40
• TPSA: 73.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide?

The IUPAC name of N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide (CID 6203567) is N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide.

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

The canonical SMILES for N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1.

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

The InChIKey is XBQFSXKTWREAKR-NMWGTECJSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-32-22-14-12-20(13-15-22)19-23-25(31)29(26(33)34-23)17-7-3-6-11-24(30)28(18-8-16-27)21-9-4-2-5-10-21/h2,4-5,9-10,12-15,19H,3,6-8,11,17-18H2,1H3/b23-19-.

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

N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide has a molecular weight of 493.65 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide is sourced from PubChem (CID 6203567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).