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

C27H27N3O5S2 — CID 43942329

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

methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942329) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942329
• Molecular Formula: C27H27N3O5S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.14
• IUPAC Name: methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)cc(C)c3n2CC(=O)OC)cc1
• InChI: InChI=1S/C27H27N3O5S2/c1-5-30(21-9-7-6-8-10-21)37(33,34)22-13-11-20(12-14-22)26(32)28-27-29(17-24(31)35-4)25-19(3)15-18(2)16-23(25)36-27/h6-16H,5,17H2,1-4H3/b28-27-
• InChIKey: ZATVZVGTPCUPDA-DQSJHHFOSA-N
• XLogP: 4.45
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43942329) is methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)cc(C)c3n2CC(=O)OC)cc1.

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

The InChIKey is ZATVZVGTPCUPDA-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-5-30(21-9-7-6-8-10-21)37(33,34)22-13-11-20(12-14-22)26(32)28-27-29(17-24(31)35-4)25-19(3)15-18(2)16-23(25)36-27/h6-16H,5,17H2,1-4H3/b28-27-.

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

methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 537.66 g/mol, XLogP of 4.45, 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-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).