methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C19H16N4O5S3 — CID 43983611

About methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983611) has the molecular formula C19H16N4O5S3 and a molecular weight of 476.56 g/mol. Its IUPAC name is methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 43983611
• Molecular Formula: C19H16N4O5S3
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.03
• IUPAC Name: methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C19H16N4O5S3/c1-28-16(24)8-9-23-13-7-6-11(31(20,26)27)10-15(13)30-19(23)22-17(25)18-21-12-4-2-3-5-14(12)29-18/h2-7,10H,8-9H2,1H3,(H2,20,26,27)/b22-19-
• InChIKey: GQAYNQPGLOIDFW-QOCHGBHMSA-N
• XLogP: 2.26
• TPSA: 133.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983611) is methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is GQAYNQPGLOIDFW-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16N4O5S3/c1-28-16(24)8-9-23-13-7-6-11(31(20,26)27)10-15(13)30-19(23)22-17(25)18-21-12-4-2-3-5-14(12)29-18/h2-7,10H,8-9H2,1H3,(H2,20,26,27)/b22-19-.

What are the key properties of methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 476.56 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).