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

C26H22ClN3O7S2 — CID 121042978

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

ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 121042978) has the molecular formula C26H22ClN3O7S2 and a molecular weight of 588.06 g/mol. Its IUPAC name is ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 121042978
• Molecular Formula: C26H22ClN3O7S2
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.06
• IUPAC Name: ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)n2CC(=O)OC
• InChI: InChI=1S/C26H22ClN3O7S2/c1-3-37-25(33)17-7-12-21-22(14-17)38-26(30(21)15-23(31)36-2)28-24(32)16-5-4-6-19(13-16)29-39(34,35)20-10-8-18(27)9-11-20/h4-14,29H,3,15H2,1-2H3/b28-26-
• InChIKey: PXUFYJCGCGUUHO-SGEDCAFJSA-N
• XLogP: 4.25
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 121042978) is ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)n2CC(=O)OC.

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

The InChIKey is PXUFYJCGCGUUHO-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H22ClN3O7S2/c1-3-37-25(33)17-7-12-21-22(14-17)38-26(30(21)15-23(31)36-2)28-24(32)16-5-4-6-19(13-16)29-39(34,35)20-10-8-18(27)9-11-20/h4-14,29H,3,15H2,1-2H3/b28-26-.

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

ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 588.06 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121042978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).