methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate

C22H23Cl2N3O5S2 — CID 43942250

About methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942250) has the molecular formula C22H23Cl2N3O5S2 and a molecular weight of 544.48 g/mol. Its IUPAC name is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942250
• Molecular Formula: C22H23Cl2N3O5S2
• Molecular Weight: 544.48 g/mol
• Exact Mass: 543.05
• IUPAC Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC(=O)OC)cc1
• InChI: InChI=1S/C22H23Cl2N3O5S2/c1-4-5-12-26(2)34(30,31)15-8-6-14(7-9-15)21(29)25-22-27(13-18(28)32-3)20-17(33-22)11-10-16(23)19(20)24/h6-11H,4-5,12-13H2,1-3H3/b25-22-
• InChIKey: WSZJNQPXVAQJBG-LVWGJNHUSA-N
• XLogP: 4.34
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate (CID 43942250) is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC(=O)OC)cc1.

What is the InChIKey of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WSZJNQPXVAQJBG-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H23Cl2N3O5S2/c1-4-5-12-26(2)34(30,31)15-8-6-14(7-9-15)21(29)25-22-27(13-18(28)32-3)20-17(33-22)11-10-16(23)19(20)24/h6-11H,4-5,12-13H2,1-3H3/b25-22-.

What are the key properties of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 544.48 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).