[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate

C22H16ClN3O5S3 — CID 25040284

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 25040284) has the molecular formula C22H16ClN3O5S3 and a molecular weight of 534.04 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
• PubChem CID: 25040284
• Molecular Formula: C22H16ClN3O5S3
• Molecular Weight: 534.04 g/mol
• Exact Mass: 532.99
• IUPAC Name: [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
• SMILES: O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H16ClN3O5S3/c23-18-10-11-20(33-18)34(29,30)26-16-9-5-4-8-15(16)21(28)31-12-19(27)25-22-24-17(13-32-22)14-6-2-1-3-7-14/h1-11,13,26H,12H2,(H,24,25,27)
• InChIKey: LLYHKPMMSYJBIX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate (CID 25040284) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate.

What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate is O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

The InChIKey is LLYHKPMMSYJBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5S3/c23-18-10-11-20(33-18)34(29,30)26-16-9-5-4-8-15(16)21(28)31-12-19(27)25-22-24-17(13-32-22)14-6-2-1-3-7-14/h1-11,13,26H,12H2,(H,24,25,27).

What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 534.04 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 25040284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).