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

C23H27N3O6S2 — CID 4533443

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

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 4533443) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4533443
• Molecular Formula: C23H27N3O6S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.13
• IUPAC Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C23H27N3O6S2/c1-5-6-13-25(2)34(29,30)18-10-7-16(8-11-18)22(28)24-23-26(15-21(27)32-4)19-12-9-17(31-3)14-20(19)33-23/h7-12,14H,5-6,13,15H2,1-4H3/b24-23-
• InChIKey: GQMDKPMUDMUQAD-VHXPQNKSSA-N
• XLogP: 3.05
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 4533443) is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

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

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

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

The InChIKey is GQMDKPMUDMUQAD-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-5-6-13-25(2)34(29,30)18-10-7-16(8-11-18)22(28)24-23-26(15-21(27)32-4)19-12-9-17(31-3)14-20(19)33-23/h7-12,14H,5-6,13,15H2,1-4H3/b24-23-.

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

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 505.62 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).