4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C23H21Cl2N3O3S2 — CID 43946147

About 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43946147) has the molecular formula C23H21Cl2N3O3S2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43946147
• Molecular Formula: C23H21Cl2N3O3S2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 521.04
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C23H21Cl2N3O3S2/c1-2-11-28-21-19(25)14-17(24)15-20(21)32-23(28)26-22(29)16-7-9-18(10-8-16)33(30,31)27-12-5-3-4-6-13-27/h1,7-10,14-15H,3-6,11-13H2/b26-23-
• InChIKey: GABJGLQWVWDRGY-RWEWTDSWSA-N
• XLogP: 4.95
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43946147) is 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is GABJGLQWVWDRGY-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S2/c1-2-11-28-21-19(25)14-17(24)15-20(21)32-23(28)26-22(29)16-7-9-18(10-8-16)33(30,31)27-12-5-3-4-6-13-27/h1,7-10,14-15H,3-6,11-13H2/b26-23-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 522.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).