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

C26H25N3O5S2 — CID 41205133

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

methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41205133) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41205133
• Molecular Formula: C26H25N3O5S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.12
• IUPAC Name: methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(C)c3n2CC(=O)OC)cc1
• InChI: InChI=1S/C26H25N3O5S2/c1-4-29(20-10-6-5-7-11-20)36(32,33)21-15-13-19(14-16-21)25(31)27-26-28(17-23(30)34-3)24-18(2)9-8-12-22(24)35-26/h5-16H,4,17H2,1-3H3/b27-26-
• InChIKey: INUWYZNHQLYHEF-RQZHXJHFSA-N
• XLogP: 4.14
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.14
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-methyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41205133) is methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(C)c3n2CC(=O)OC)cc1.

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

The InChIKey is INUWYZNHQLYHEF-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-4-29(20-10-6-5-7-11-20)36(32,33)21-15-13-19(14-16-21)25(31)27-26-28(17-23(30)34-3)24-18(2)9-8-12-22(24)35-26/h5-16H,4,17H2,1-3H3/b27-26-.

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

methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 523.64 g/mol, XLogP of 4.14, 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-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41205133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).