5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid

C23H24N2O4S4 — CID 160953355

About 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid

5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 160953355) has the molecular formula C23H24N2O4S4 and a molecular weight of 520.72 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
• PubChem CID: 160953355
• Molecular Formula: C23H24N2O4S4
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.06
• IUPAC Name: 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
• SMILES: Cc1cccc2sc(SC(C)C(=O)O)nc12.O=C(O)CCCCSc1nc2ccccc2s1
• InChI: InChI=1S/C12H13NO2S2.C11H11NO2S2/c14-11(15)7-3-4-8-16-12-13-9-5-1-2-6-10(9)17-12;1-6-4-3-5-8-9(6)12-11(16-8)15-7(2)10(13)14/h1-2,5-6H,3-4,7-8H2,(H,14,15);3-5,7H,1-2H3,(H,13,14)
• InChIKey: SWBBBPMYKSYQBH-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?

The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid (CID 160953355) is 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid.

What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?

The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid is Cc1cccc2sc(SC(C)C(=O)O)nc12.O=C(O)CCCCSc1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?

The InChIKey is SWBBBPMYKSYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2.C11H11NO2S2/c14-11(15)7-3-4-8-16-12-13-9-5-1-2-6-10(9)17-12;1-6-4-3-5-8-9(6)12-11(16-8)15-7(2)10(13)14/h1-2,5-6H,3-4,7-8H2,(H,14,15);3-5,7H,1-2H3,(H,13,14).

What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?

5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 520.72 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 160953355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).