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

C26H26ClN3O5S2 — CID 121042970

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

3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 121042970) has the molecular formula C26H26ClN3O5S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 121042970
• Molecular Formula: C26H26ClN3O5S2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.10
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C26H26ClN3O5S2/c1-3-34-15-14-30-23-13-10-21(35-4-2)17-24(23)36-26(30)28-25(31)18-6-5-7-20(16-18)29-37(32,33)22-11-8-19(27)9-12-22/h5-13,16-17,29H,3-4,14-15H2,1-2H3/b28-26-
• InChIKey: CCHVQARSEUYJEK-SGEDCAFJSA-N
• XLogP: 5.33
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 121042970) is 3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/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-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is CCHVQARSEUYJEK-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H26ClN3O5S2/c1-3-34-15-14-30-23-13-10-21(35-4-2)17-24(23)36-26(30)28-25(31)18-6-5-7-20(16-18)29-37(32,33)22-11-8-19(27)9-12-22/h5-13,16-17,29H,3-4,14-15H2,1-2H3/b28-26-.

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

3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 560.10 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 121042970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).