5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C23H24N6O3S — CID 19036069

About 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 19036069) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 19036069
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CSCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C23H24N6O3S/c1-23(2,32)20-19(22(30)31)29(18(24-20)13-33-3)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-11,32H,12-13H2,1-3H3,(H,30,31)(H,25,26,27,28)
• InChIKey: XSOQQMOJEAQKKN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 19036069) is 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CSCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is XSOQQMOJEAQKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-23(2,32)20-19(22(30)31)29(18(24-20)13-33-3)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-11,32H,12-13H2,1-3H3,(H,30,31)(H,25,26,27,28).

What are the key properties of 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 464.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 19036069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).