2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C25H28N2O4S — CID 89461429

About 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461429) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
• PubChem CID: 89461429
• Molecular Formula: C25H28N2O4S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.18
• IUPAC Name: 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(OC3CCCCC3)cc21
• InChI: InChI=1S/C25H28N2O4S/c1-3-20(24(29)30)27-21-15-19(31-18-7-5-4-6-8-18)13-14-22(21)32-25(27)26-23(28)17-11-9-16(2)10-12-17/h9-15,18,20H,3-8H2,1-2H3,(H,29,30)/b26-25-
• InChIKey: YZDMXJNNGVMYRE-QPLCGJKRSA-N
• XLogP: 5.50
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

The IUPAC name of 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461429) is 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

What is the SMILES notation for 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

The canonical SMILES for 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(OC3CCCCC3)cc21.

What is the InChIKey of 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

The InChIKey is YZDMXJNNGVMYRE-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-3-20(24(29)30)27-21-15-19(31-18-7-5-4-6-8-18)13-14-22(21)32-25(27)26-23(28)17-11-9-16(2)10-12-17/h9-15,18,20H,3-8H2,1-2H3,(H,29,30)/b26-25-.

What are the key properties of 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?

2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 452.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).