4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C23H22ClN3O3S3 — CID 4736541

About 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 4736541) has the molecular formula C23H22ClN3O3S3 and a molecular weight of 520.10 g/mol. Its IUPAC name is 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 4736541
• Molecular Formula: C23H22ClN3O3S3
• Molecular Weight: 520.10 g/mol
• Exact Mass: 519.05
• IUPAC Name: 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CN1C(=C2SC(=NS(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C23H22ClN3O3S3/c1-26-18-9-5-6-10-19(18)31-22(26)20-21(28)27(16-7-3-2-4-8-16)23(32-20)25-33(29,30)17-13-11-15(24)12-14-17/h5-6,9-14,16H,2-4,7-8H2,1H3
• InChIKey: QEXULKRDNPJVKC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.10
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 4736541) is 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CN1C(=C2SC(=NS(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21.

What is the InChIKey of 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is QEXULKRDNPJVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S3/c1-26-18-9-5-6-10-19(18)31-22(26)20-21(28)27(16-7-3-2-4-8-16)23(32-20)25-33(29,30)17-13-11-15(24)12-14-17/h5-6,9-14,16H,2-4,7-8H2,1H3.

What are the key properties of 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 520.10 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 4736541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).