ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

C27H26ClN3O6S2 — CID 121042959

About ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 121042959) has the molecular formula C27H26ClN3O6S2 and a molecular weight of 588.11 g/mol. Its IUPAC name is ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 121042959
• Molecular Formula: C27H26ClN3O6S2
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.10
• IUPAC Name: ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C27H26ClN3O6S2/c1-3-36-15-14-31-23-13-8-19(26(33)37-4-2)17-24(23)38-27(31)29-25(32)18-6-5-7-21(16-18)30-39(34,35)22-11-9-20(28)10-12-22/h5-13,16-17,30H,3-4,14-15H2,1-2H3/b29-27-
• InChIKey: UDSJLVAUXMEFOF-OHYPFYFLSA-N
• XLogP: 5.11
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 121042959) is ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is UDSJLVAUXMEFOF-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H26ClN3O6S2/c1-3-36-15-14-31-23-13-8-19(26(33)37-4-2)17-24(23)38-27(31)29-25(32)18-6-5-7-21(16-18)30-39(34,35)22-11-9-20(28)10-12-22/h5-13,16-17,30H,3-4,14-15H2,1-2H3/b29-27-.

What are the key properties of ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 588.11 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121042959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).