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

C24H20ClN3O4S2 — CID 121043014

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

3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043014) has the molecular formula C24H20ClN3O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121043014
• Molecular Formula: C24H20ClN3O4S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.06
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(OC)ccc21
• InChI: InChI=1S/C24H20ClN3O4S2/c1-3-13-28-21-12-9-19(32-2)15-22(21)33-24(28)26-23(29)16-5-4-6-18(14-16)27-34(30,31)20-10-7-17(25)8-11-20/h3-12,14-15,27H,1,13H2,2H3/b26-24-
• InChIKey: ZXTRZBDKQDRTHS-LCUIJRPUSA-N
• XLogP: 5.09
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043014) is 3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(OC)ccc21.

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

The InChIKey is ZXTRZBDKQDRTHS-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H20ClN3O4S2/c1-3-13-28-21-12-9-19(32-2)15-22(21)33-24(28)26-23(29)16-5-4-6-18(14-16)27-34(30,31)20-10-7-17(25)8-11-20/h3-12,14-15,27H,1,13H2,2H3/b26-24-.

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

3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 514.03 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).