4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C25H22ClN3O3S2 — CID 121045072

About 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121045072) has the molecular formula C25H22ClN3O3S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121045072
• Molecular Formula: C25H22ClN3O3S2
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.08
• IUPAC Name: 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(CC)ccc21
• InChI: InChI=1S/C25H22ClN3O3S2/c1-3-15-29-22-14-5-17(4-2)16-23(22)33-25(29)27-24(30)18-6-10-20(11-7-18)28-34(31,32)21-12-8-19(26)9-13-21/h3,5-14,16,28H,1,4,15H2,2H3/b27-25-
• InChIKey: KXMUBZHFTCZQSD-RFBIWTDZSA-N
• XLogP: 5.65
• TPSA: 80.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121045072) is 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(CC)ccc21.

What is the InChIKey of 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is KXMUBZHFTCZQSD-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H22ClN3O3S2/c1-3-15-29-22-14-5-17(4-2)16-23(22)33-25(29)27-24(30)18-6-10-20(11-7-18)28-34(31,32)21-12-8-19(26)9-13-21/h3,5-14,16,28H,1,4,15H2,2H3/b27-25-.

What are the key properties of 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 512.06 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121045072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).