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

C25H20ClN3O4S2 — CID 121043029

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

3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043029) has the molecular formula C25H20ClN3O4S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121043029
• Molecular Formula: C25H20ClN3O4S2
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.06
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C25H20ClN3O4S2/c1-3-14-29-22-13-10-20(33-4-2)16-23(22)34-25(29)27-24(30)17-6-5-7-19(15-17)28-35(31,32)21-11-8-18(26)9-12-21/h1,5-13,15-16,28H,4,14H2,2H3/b27-25-
• InChIKey: ZXOKZWMHMUDPJM-RFBIWTDZSA-N
• XLogP: 4.93
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043029) is 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

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

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

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

The InChIKey is ZXOKZWMHMUDPJM-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H20ClN3O4S2/c1-3-14-29-22-13-10-20(33-4-2)16-23(22)34-25(29)27-24(30)17-6-5-7-19(15-17)28-35(31,32)21-11-8-18(26)9-12-21/h1,5-13,15-16,28H,4,14H2,2H3/b27-25-.

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

3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 526.04 g/mol, XLogP of 4.93, 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-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).