2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid

C13H18N2O3S3 — CID 63791508

About 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791508) has the molecular formula C13H18N2O3S3 and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 63791508
• Molecular Formula: C13H18N2O3S3
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.05
• IUPAC Name: 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: CCC1SCC(C(=O)O)N1C(=O)CSCc1csc(C)n1
• InChI: InChI=1S/C13H18N2O3S3/c1-3-12-15(10(6-21-12)13(17)18)11(16)7-19-4-9-5-20-8(2)14-9/h5,10,12H,3-4,6-7H2,1-2H3,(H,17,18)
• InChIKey: DHHZFJZBISTPKC-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.50
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 63791508) is 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)CSCc1csc(C)n1.

What is the InChIKey of 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is DHHZFJZBISTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S3/c1-3-12-15(10(6-21-12)13(17)18)11(16)7-19-4-9-5-20-8(2)14-9/h5,10,12H,3-4,6-7H2,1-2H3,(H,17,18).

What are the key properties of 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid?

2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 346.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).