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

C24H27N3O7S3 — CID 4610326

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

methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4610326) has the molecular formula C24H27N3O7S3 and a molecular weight of 565.70 g/mol. Its IUPAC name is methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4610326
• Molecular Formula: C24H27N3O7S3
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.10
• IUPAC Name: methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C24H27N3O7S3/c1-34-22(28)16-27-20-12-11-19(36(2,30)31)15-21(20)35-24(27)25-23(29)17-7-9-18(10-8-17)37(32,33)26-13-5-3-4-6-14-26/h7-12,15H,3-6,13-14,16H2,1-2H3/b25-24-
• InChIKey: PWPZFCKACQXRQL-IZHYLOQSSA-N
• XLogP: 2.59
• TPSA: 132.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 4610326) is methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21.

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

The InChIKey is PWPZFCKACQXRQL-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O7S3/c1-34-22(28)16-27-20-12-11-19(36(2,30)31)15-21(20)35-24(27)25-23(29)17-7-9-18(10-8-17)37(32,33)26-13-5-3-4-6-14-26/h7-12,15H,3-6,13-14,16H2,1-2H3/b25-24-.

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

methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 565.70 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).