[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

C21H16BrN3O6S3 — CID 25040309

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 25040309) has the molecular formula C21H16BrN3O6S3 and a molecular weight of 582.48 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
• PubChem CID: 25040309
• Molecular Formula: C21H16BrN3O6S3
• Molecular Weight: 582.48 g/mol
• Exact Mass: 580.94
• IUPAC Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
• SMILES: COc1ccc2nc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)sc2c1
• InChI: InChI=1S/C21H16BrN3O6S3/c1-30-14-6-7-15-16(10-14)32-21(23-15)24-18(26)11-31-20(27)12-2-4-13(5-3-12)25-34(28,29)19-9-8-17(22)33-19/h2-10,25H,11H2,1H3,(H,23,24,26)
• InChIKey: JNWVEMLCXMLOJN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?

The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (CID 25040309) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.

What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?

The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is COc1ccc2nc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)sc2c1.

What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?

The InChIKey is JNWVEMLCXMLOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O6S3/c1-30-14-6-7-15-16(10-14)32-21(23-15)24-18(26)11-31-20(27)12-2-4-13(5-3-12)25-34(28,29)19-9-8-17(22)33-19/h2-10,25H,11H2,1H3,(H,23,24,26).

What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 582.48 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 25040309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).