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

C23H25Cl2N3O5S2 — CID 43941820

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

ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941820) has the molecular formula C23H25Cl2N3O5S2 and a molecular weight of 558.51 g/mol. Its IUPAC name is ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941820
• Molecular Formula: C23H25Cl2N3O5S2
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.06
• IUPAC Name: ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C23H25Cl2N3O5S2/c1-4-6-11-27(3)35(31,32)17-9-7-15(8-10-17)22(30)26-23-28(14-20(29)33-5-2)21-18(25)12-16(24)13-19(21)34-23/h7-10,12-13H,4-6,11,14H2,1-3H3/b26-23-
• InChIKey: HIJAIJYVHMJBKE-RWEWTDSWSA-N
• XLogP: 4.73
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.73
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-4,6-dichloro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate (CID 43941820) is ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CC(=O)OCC)cc1.

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

The InChIKey is HIJAIJYVHMJBKE-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5S2/c1-4-6-11-27(3)35(31,32)17-9-7-15(8-10-17)22(30)26-23-28(14-20(29)33-5-2)21-18(25)12-16(24)13-19(21)34-23/h7-10,12-13H,4-6,11,14H2,1-3H3/b26-23-.

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

ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 558.51 g/mol, XLogP of 4.73, 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-4,6-dichloro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).