3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid

C26H19NO3S2 — CID 58470414

About 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid

3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (PubChem CID 58470414) has the molecular formula C26H19NO3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
• PubChem CID: 58470414
• Molecular Formula: C26H19NO3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.08
• IUPAC Name: 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
• SMILES: O=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3cc4ccccc4s3)cc2s1
• InChI: InChI=1S/C26H19NO3S2/c28-20(10-8-16-4-3-6-19(12-16)26(29)30)15-25-27-21-11-9-18(14-24(21)32-25)23-13-17-5-1-2-7-22(17)31-23/h1-7,9,11-14H,8,10,15H2,(H,29,30)
• InChIKey: RTBNUZRAYYMAIX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?

The IUPAC name of 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (CID 58470414) is 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.

What is the SMILES notation for 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?

The canonical SMILES for 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is O=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3cc4ccccc4s3)cc2s1.

What is the InChIKey of 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?

The InChIKey is RTBNUZRAYYMAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S2/c28-20(10-8-16-4-3-6-19(12-16)26(29)30)15-25-27-21-11-9-18(14-24(21)32-25)23-13-17-5-1-2-7-22(17)31-23/h1-7,9,11-14H,8,10,15H2,(H,29,30).

What are the key properties of 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?

3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid has a molecular weight of 457.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is sourced from PubChem (CID 58470414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).