methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

C23H17F2N3O5S2 — CID 121041738

About methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 121041738) has the molecular formula C23H17F2N3O5S2 and a molecular weight of 517.54 g/mol. Its IUPAC name is methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121041738
• Molecular Formula: C23H17F2N3O5S2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.06
• IUPAC Name: methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C23H17F2N3O5S2/c1-33-20(29)13-28-21-18(25)11-15(24)12-19(21)34-23(28)26-22(30)14-6-5-7-16(10-14)27-35(31,32)17-8-3-2-4-9-17/h2-12,27H,13H2,1H3/b26-23-
• InChIKey: VCLYZUGEUGWXEO-RWEWTDSWSA-N
• XLogP: 3.70
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 121041738) is methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(F)cc(F)c21.

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

The InChIKey is VCLYZUGEUGWXEO-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H17F2N3O5S2/c1-33-20(29)13-28-21-18(25)11-15(24)12-19(21)34-23(28)26-22(30)14-6-5-7-16(10-14)27-35(31,32)17-8-3-2-4-9-17/h2-12,27H,13H2,1H3/b26-23-.

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

methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 517.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121041738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).