2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid

C23H20N2O3S2 — CID 71538980

About 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 71538980) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
• PubChem CID: 71538980
• Molecular Formula: C23H20N2O3S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.09
• IUPAC Name: 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(-c3ccsc3)ccc21
• InChI: InChI=1S/C23H20N2O3S2/c1-3-18(22(27)28)25-19-9-8-16(17-10-11-29-13-17)12-20(19)30-23(25)24-21(26)15-6-4-14(2)5-7-15/h4-13,18H,3H2,1-2H3,(H,27,28)/b24-23-
• InChIKey: ZYUSMBWUMYEBBQ-VHXPQNKSSA-N
• XLogP: 5.52
• TPSA: 71.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid?

The IUPAC name of 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid (CID 71538980) is 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid.

What is the SMILES notation for 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid?

The canonical SMILES for 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(-c3ccsc3)ccc21.

What is the InChIKey of 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid?

The InChIKey is ZYUSMBWUMYEBBQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-3-18(22(27)28)25-19-9-8-16(17-10-11-29-13-17)12-20(19)30-23(25)24-21(26)15-6-4-14(2)5-7-15/h4-13,18H,3H2,1-2H3,(H,27,28)/b24-23-.

What are the key properties of 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid?

2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 436.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 71538980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).