2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid

C22H22N2O2S — CID 124964684

About 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 124964684) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 124964684
• Molecular Formula: C22H22N2O2S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.14
• IUPAC Name: 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1csc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
• InChI: InChI=1S/C22H22N2O2S/c1-15-14-27-21(23-15)20-7-4-12-24(20)13-16-8-10-17(11-9-16)18-5-2-3-6-19(18)22(25)26/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3,(H,25,26)/t20-/m0/s1
• InChIKey: HZHGGPCABXEZBD-FQEVSTJZSA-N
• XLogP: 5.15
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid (CID 124964684) is 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid is Cc1csc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1.

What is the InChIKey of 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is HZHGGPCABXEZBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-14-27-21(23-15)20-7-4-12-24(20)13-16-8-10-17(11-9-16)18-5-2-3-6-19(18)22(25)26/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3,(H,25,26)/t20-/m0/s1.

What are the key properties of 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 378.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 124964684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).