methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C24H20ClN3O7S3 — CID 121042988

About methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 121042988) has the molecular formula C24H20ClN3O7S3 and a molecular weight of 594.09 g/mol. Its IUPAC name is methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121042988
• Molecular Formula: C24H20ClN3O7S3
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.02
• IUPAC Name: methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C24H20ClN3O7S3/c1-35-22(29)14-28-20-11-10-19(37(2,31)32)13-21(20)36-24(28)26-23(30)15-4-3-5-17(12-15)27-38(33,34)18-8-6-16(25)7-9-18/h3-13,27H,14H2,1-2H3/b26-24-
• InChIKey: MRYRKBSRPMZVBH-LCUIJRPUSA-N
• XLogP: 3.47
• TPSA: 140.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.09
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 121042988) is methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is MRYRKBSRPMZVBH-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H20ClN3O7S3/c1-35-22(29)14-28-20-11-10-19(37(2,31)32)13-21(20)36-24(28)26-23(30)15-4-3-5-17(12-15)27-38(33,34)18-8-6-16(25)7-9-18/h3-13,27H,14H2,1-2H3/b26-24-.

What are the key properties of methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 594.09 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121042988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).