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

C25H23N3O5S2 — CID 41205004

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

methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41205004) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41205004
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cccc(C)c21
• InChI: InChI=1S/C25H23N3O5S2/c1-17-8-7-11-21-23(17)28(16-22(29)33-3)25(34-21)26-24(30)18-12-14-20(15-13-18)35(31,32)27(2)19-9-5-4-6-10-19/h4-15H,16H2,1-3H3/b26-25-
• InChIKey: BCYMIQPQDCGPDL-QPLCGJKRSA-N
• XLogP: 3.75
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41205004) is methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cccc(C)c21.

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

The InChIKey is BCYMIQPQDCGPDL-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-17-8-7-11-21-23(17)28(16-22(29)33-3)25(34-21)26-24(30)18-12-14-20(15-13-18)35(31,32)27(2)19-9-5-4-6-10-19/h4-15H,16H2,1-3H3/b26-25-.

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

methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 509.61 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41205004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).