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

C23H17ClFN3O3S2 — CID 121043017

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

3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043017) has the molecular formula C23H17ClFN3O3S2 and a molecular weight of 501.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121043017
• Molecular Formula: C23H17ClFN3O3S2
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.04
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-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)sc2cccc(F)c21
• InChI: InChI=1S/C23H17ClFN3O3S2/c1-2-13-28-21-19(25)7-4-8-20(21)32-23(28)26-22(29)15-5-3-6-17(14-15)27-33(30,31)18-11-9-16(24)10-12-18/h2-12,14,27H,1,13H2/b26-23-
• InChIKey: CULGFWGQFSWDEF-RWEWTDSWSA-N
• XLogP: 5.22
• TPSA: 80.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	5.22
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 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043017) is 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-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)sc2cccc(F)c21.

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

The InChIKey is CULGFWGQFSWDEF-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H17ClFN3O3S2/c1-2-13-28-21-19(25)7-4-8-20(21)32-23(28)26-22(29)15-5-3-6-17(14-15)27-33(30,31)18-11-9-16(24)10-12-18/h2-12,14,27H,1,13H2/b26-23-.

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

3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 501.99 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).