ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C21H23N3O5S2 — CID 42524709

About ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 42524709) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 42524709
• Molecular Formula: C21H23N3O5S2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.11
• IUPAC Name: ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C21H23N3O5S2/c1-4-29-20(26)12-24-17-8-7-16(31(22,27)28)11-18(17)30-21(24)23-19(25)10-15-6-5-13(2)9-14(15)3/h5-9,11H,4,10,12H2,1-3H3,(H2,22,27,28)/b23-21-
• InChIKey: UQTHBFFDSUVMPE-LNVKXUELSA-N
• XLogP: 2.20
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 42524709) is ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is UQTHBFFDSUVMPE-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-4-29-20(26)12-24-17-8-7-16(31(22,27)28)11-18(17)30-21(24)23-19(25)10-15-6-5-13(2)9-14(15)3/h5-9,11H,4,10,12H2,1-3H3,(H2,22,27,28)/b23-21-.

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

ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 461.57 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42524709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).