methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C21H23N3O5S3 — CID 16838934

About methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16838934) has the molecular formula C21H23N3O5S3 and a molecular weight of 493.63 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16838934
• Molecular Formula: C21H23N3O5S3
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.08
• IUPAC Name: methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C21H23N3O5S3/c1-13(2)30-15-6-4-14(5-7-15)10-19(25)23-21-24(12-20(26)29-3)17-9-8-16(32(22,27)28)11-18(17)31-21/h4-9,11,13H,10,12H2,1-3H3,(H2,22,27,28)/b23-21-
• InChIKey: VIIAQJPXDCMQPB-LNVKXUELSA-N
• XLogP: 2.69
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 16838934) is methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21.

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

The InChIKey is VIIAQJPXDCMQPB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3O5S3/c1-13(2)30-15-6-4-14(5-7-15)10-19(25)23-21-24(12-20(26)29-3)17-9-8-16(32(22,27)28)11-18(17)31-21/h4-9,11,13H,10,12H2,1-3H3,(H2,22,27,28)/b23-21-.

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

methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 493.63 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16838934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).