(2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid

C29H27ClN2O4S — CID 69172110

About (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid

(2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 69172110) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 69172110
• Molecular Formula: C29H27ClN2O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.14
• IUPAC Name: (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: Cc1ccccc1C(Oc1cccc(CN2C(C(=O)O)CS[C@@H]2c2ccc(Cl)cc2)c1)c1ncoc1C
• InChI: InChI=1S/C29H27ClN2O4S/c1-18-6-3-4-9-24(18)27(26-19(2)35-17-31-26)36-23-8-5-7-20(14-23)15-32-25(29(33)34)16-37-28(32)21-10-12-22(30)13-11-21/h3-14,17,25,27-28H,15-16H2,1-2H3,(H,33,34)/t25?,27?,28-/m1/s1
• InChIKey: DJRVPNDPKDSEQW-RYBCQHPNSA-N
• XLogP: 6.81
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (CID 69172110) is (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccccc1C(Oc1cccc(CN2C(C(=O)O)CS[C@@H]2c2ccc(Cl)cc2)c1)c1ncoc1C.

What is the InChIKey of (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is DJRVPNDPKDSEQW-RYBCQHPNSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-18-6-3-4-9-24(18)27(26-19(2)35-17-31-26)36-23-8-5-7-20(14-23)15-32-25(29(33)34)16-37-28(32)21-10-12-22(30)13-11-21/h3-14,17,25,27-28H,15-16H2,1-2H3,(H,33,34)/t25?,27?,28-/m1/s1.

What are the key properties of (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?

(2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 535.07 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 69172110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).