6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide

C26H24ClN3O2S3 — CID 6203281

About 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide

6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide (PubChem CID 6203281) has the molecular formula C26H24ClN3O2S3 and a molecular weight of 542.15 g/mol. Its IUPAC name is 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide
• PubChem CID: 6203281
• Molecular Formula: C26H24ClN3O2S3
• Molecular Weight: 542.15 g/mol
• Exact Mass: 541.07
• IUPAC Name: 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1
• InChI: InChI=1S/C26H24ClN3O2S3/c27-21-12-7-6-11-19(21)16-20-17-28-25(34-20)29-23(31)13-5-2-8-14-30-24(32)22(35-26(30)33)15-18-9-3-1-4-10-18/h1,3-4,6-7,9-12,15,17H,2,5,8,13-14,16H2,(H,28,29,31)/b22-15-
• InChIKey: RSWALMNEFGHFCV-JCMHNJIXSA-N
• XLogP: 6.79
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.15
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
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 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

The IUPAC name of 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide (CID 6203281) is 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide.

What is the SMILES notation for 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

The canonical SMILES for 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1.

What is the InChIKey of 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

The InChIKey is RSWALMNEFGHFCV-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H24ClN3O2S3/c27-21-12-7-6-11-19(21)16-20-17-28-25(34-20)29-23(31)13-5-2-8-14-30-24(32)22(35-26(30)33)15-18-9-3-1-4-10-18/h1,3-4,6-7,9-12,15,17H,2,5,8,13-14,16H2,(H,28,29,31)/b22-15-.

What are the key properties of 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide has a molecular weight of 542.15 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 6203281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).