(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid

C22H27NO4S — CID 40651099

About (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 40651099) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 40651099
• Molecular Formula: C22H27NO4S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.17
• IUPAC Name: (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1c(C)cc(C)cc1C
• InChI: InChI=1S/C22H27NO4S/c1-5-26-20-10-16(21-23-18(12-28-21)22(24)25)6-7-19(20)27-11-17-14(3)8-13(2)9-15(17)4/h6-10,18,21,23H,5,11-12H2,1-4H3,(H,24,25)/t18-,21-/m1/s1
• InChIKey: ZKRMVSOEABJKIJ-WIYYLYMNSA-N
• XLogP: 4.38
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 40651099) is (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1c(C)cc(C)cc1C.

What is the InChIKey of (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is ZKRMVSOEABJKIJ-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-5-26-20-10-16(21-23-18(12-28-21)22(24)25)6-7-19(20)27-11-17-14(3)8-13(2)9-15(17)4/h6-10,18,21,23H,5,11-12H2,1-4H3,(H,24,25)/t18-,21-/m1/s1.

What are the key properties of (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?

(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 40651099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).