ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C25H23N3O7S3 — CID 121041750

About ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 121041750) has the molecular formula C25H23N3O7S3 and a molecular weight of 573.67 g/mol. Its IUPAC name is ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121041750
• Molecular Formula: C25H23N3O7S3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.07
• IUPAC Name: ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C25H23N3O7S3/c1-3-35-23(29)16-28-21-13-12-20(37(2,31)32)15-22(21)36-25(28)26-24(30)17-8-7-9-18(14-17)27-38(33,34)19-10-5-4-6-11-19/h4-15,27H,3,16H2,1-2H3/b26-25-
• InChIKey: OKJZITLIDYUOSI-QPLCGJKRSA-N
• XLogP: 3.21
• TPSA: 140.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 121041750) is ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is OKJZITLIDYUOSI-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O7S3/c1-3-35-23(29)16-28-21-13-12-20(37(2,31)32)15-22(21)36-25(28)26-24(30)17-8-7-9-18(14-17)27-38(33,34)19-10-5-4-6-11-19/h4-15,27H,3,16H2,1-2H3/b26-25-.

What are the key properties of ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 573.67 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121041750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).