1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid

C24H32N4O3S — CID 118873926

About 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid

1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid (PubChem CID 118873926) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid
• PubChem CID: 118873926
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid
• SMILES: CCC(CC)C(c1ccc2nc(OCC3(C(=O)O)CCCCCC3)sc2c1)n1cnnc1
• InChI: InChI=1S/C24H32N4O3S/c1-3-17(4-2)21(28-15-25-26-16-28)18-9-10-19-20(13-18)32-23(27-19)31-14-24(22(29)30)11-7-5-6-8-12-24/h9-10,13,15-17,21H,3-8,11-12,14H2,1-2H3,(H,29,30)
• InChIKey: YSKYUYMYMIBQTO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid?

The IUPAC name of 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid (CID 118873926) is 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid is CCC(CC)C(c1ccc2nc(OCC3(C(=O)O)CCCCCC3)sc2c1)n1cnnc1.

What is the InChIKey of 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid?

The InChIKey is YSKYUYMYMIBQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-3-17(4-2)21(28-15-25-26-16-28)18-9-10-19-20(13-18)32-23(27-19)31-14-24(22(29)30)11-7-5-6-8-12-24/h9-10,13,15-17,21H,3-8,11-12,14H2,1-2H3,(H,29,30).

What are the key properties of 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid?

1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid has a molecular weight of 456.61 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 118873926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).