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

C23H17F2N3O5S2 — CID 121042127

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

methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121042127) has the molecular formula C23H17F2N3O5S2 and a molecular weight of 517.54 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121042127
• Molecular Formula: C23H17F2N3O5S2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.06
• IUPAC Name: methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(F)ccc21
• InChI: InChI=1S/C23H17F2N3O5S2/c1-33-21(29)13-28-19-10-7-16(25)12-20(19)34-23(28)26-22(30)14-3-2-4-17(11-14)27-35(31,32)18-8-5-15(24)6-9-18/h2-12,27H,13H2,1H3/b26-23-
• InChIKey: ZNHGZEVFGFENSF-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-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121042127) is methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

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

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

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

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

methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-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-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121042127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).