methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

C25H22FN3O5S2 — CID 5157273

About methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 5157273) has the molecular formula C25H22FN3O5S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5157273
• Molecular Formula: C25H22FN3O5S2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.10
• IUPAC Name: methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(F)c21
• InChI: InChI=1S/C25H22FN3O5S2/c1-28(15-17-7-4-3-5-8-17)36(32,33)19-13-11-18(12-14-19)24(31)27-25-29(16-22(30)34-2)23-20(26)9-6-10-21(23)35-25/h3-14H,15-16H2,1-2H3/b27-25-
• InChIKey: MHQVRZDBQUJYBU-RFBIWTDZSA-N
• XLogP: 3.58
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 5157273) is methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(F)c21.

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

The InChIKey is MHQVRZDBQUJYBU-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H22FN3O5S2/c1-28(15-17-7-4-3-5-8-17)36(32,33)19-13-11-18(12-14-19)24(31)27-25-29(16-22(30)34-2)23-20(26)9-6-10-21(23)35-25/h3-14H,15-16H2,1-2H3/b27-25-.

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

methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 527.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5157273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).