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

C23H23N3O4S — CID 89461750

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

2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461750) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
• PubChem CID: 89461750
• Molecular Formula: C23H23N3O4S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: 2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(C(=O)N3CCC3)ccc21
• InChI: InChI=1S/C23H23N3O4S/c1-3-17(22(29)30)26-18-10-9-16(21(28)25-11-4-12-25)13-19(18)31-23(26)24-20(27)15-7-5-14(2)6-8-15/h5-10,13,17H,3-4,11-12H2,1-2H3,(H,29,30)/b24-23-
• InChIKey: GUCSMEIPVHOEGG-VHXPQNKSSA-N
• XLogP: 3.63
• TPSA: 91.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461750) is 2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

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

The canonical SMILES for 2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(C(=O)N3CCC3)ccc21.

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

The InChIKey is GUCSMEIPVHOEGG-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-3-17(22(29)30)26-18-10-9-16(21(28)25-11-4-12-25)13-19(18)31-23(26)24-20(27)15-7-5-14(2)6-8-15/h5-10,13,17H,3-4,11-12H2,1-2H3,(H,29,30)/b24-23-.

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

2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 437.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).