methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C20H16ClN3O5S3 — CID 43983647

About methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983647) has the molecular formula C20H16ClN3O5S3 and a molecular weight of 510.02 g/mol. Its IUPAC name is methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 43983647
• Molecular Formula: C20H16ClN3O5S3
• Molecular Weight: 510.02 g/mol
• Exact Mass: 508.99
• IUPAC Name: methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C20H16ClN3O5S3/c1-29-16(25)8-9-24-13-7-6-11(32(22,27)28)10-15(13)31-20(24)23-19(26)18-17(21)12-4-2-3-5-14(12)30-18/h2-7,10H,8-9H2,1H3,(H2,22,27,28)/b23-20-
• InChIKey: UFHKXQIQFIFHBX-ATJXCDBQSA-N
• XLogP: 3.52
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983647) is methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is UFHKXQIQFIFHBX-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16ClN3O5S3/c1-29-16(25)8-9-24-13-7-6-11(32(22,27)28)10-15(13)31-20(24)23-19(26)18-17(21)12-4-2-3-5-14(12)30-18/h2-7,10H,8-9H2,1H3,(H2,22,27,28)/b23-20-.

What are the key properties of methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 510.02 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).