ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C23H26FN3O5S2 — CID 4192612

About ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4192612) has the molecular formula C23H26FN3O5S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4192612
• Molecular Formula: C23H26FN3O5S2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.13
• IUPAC Name: ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C23H26FN3O5S2/c1-4-6-13-26(3)34(30,31)18-10-7-16(8-11-18)22(29)25-23-27(15-21(28)32-5-2)19-12-9-17(24)14-20(19)33-23/h7-12,14H,4-6,13,15H2,1-3H3/b25-23-
• InChIKey: PPNLZHNSHPVFSZ-BZZOAKBMSA-N
• XLogP: 3.57
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4192612) is ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OCC)cc1.

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

The InChIKey is PPNLZHNSHPVFSZ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26FN3O5S2/c1-4-6-13-26(3)34(30,31)18-10-7-16(8-11-18)22(29)25-23-27(15-21(28)32-5-2)19-12-9-17(24)14-20(19)33-23/h7-12,14H,4-6,13,15H2,1-3H3/b25-23-.

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

ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 507.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4192612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).