2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid

C22H28ClNO3S — CID 59650995

About 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid

2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 59650995) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 59650995
• Molecular Formula: C22H28ClNO3S
• Molecular Weight: 421.99 g/mol
• Exact Mass: 421.15
• IUPAC Name: 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1ccc(C)c(CC[C@H]2C(Cl)CC(O)[C@@H]2CCCc2ncc(C(=O)O)s2)c1
• InChI: InChI=1S/C22H28ClNO3S/c1-13-6-7-14(2)15(10-13)8-9-16-17(19(25)11-18(16)23)4-3-5-21-24-12-20(28-21)22(26)27/h6-7,10,12,16-19,25H,3-5,8-9,11H2,1-2H3,(H,26,27)/t16-,17-,18?,19?/m1/s1
• InChIKey: PGXYKEVIXQGNOR-YYZRRKBYSA-N
• XLogP: 5.02
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.99
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid (CID 59650995) is 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid is Cc1ccc(C)c(CC[C@H]2C(Cl)CC(O)[C@@H]2CCCc2ncc(C(=O)O)s2)c1.

What is the InChIKey of 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is PGXYKEVIXQGNOR-YYZRRKBYSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-13-6-7-14(2)15(10-13)8-9-16-17(19(25)11-18(16)23)4-3-5-21-24-12-20(28-21)22(26)27/h6-7,10,12,16-19,25H,3-5,8-9,11H2,1-2H3,(H,26,27)/t16-,17-,18?,19?/m1/s1.

What are the key properties of 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid?

2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 421.99 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,2R)-3-chloro-2-[2-(2,5-dimethylphenyl)ethyl]-5-hydroxycyclopentyl]propyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59650995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).