(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C15H16N4O3S — CID 120952421

About (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952421) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 120952421
• Molecular Formula: C15H16N4O3S
• Molecular Weight: 332.39 g/mol
• Exact Mass: 332.09
• IUPAC Name: (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• SMILES: Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
• InChI: InChI=1S/C15H16N4O3S/c1-8-6-19(7-10(8)15(21)22)14(20)11-9(2)18-13(23-11)12-16-4-3-5-17-12/h3-5,8,10H,6-7H2,1-2H3,(H,21,22)/t8-,10-/m1/s1
• InChIKey: FESHRRWIADOIMQ-PSASIEDQSA-N
• XLogP: 1.70
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.39
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952421) is (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.

What is the InChIKey of (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

The InChIKey is FESHRRWIADOIMQ-PSASIEDQSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-8-6-19(7-10(8)15(21)22)14(20)11-9(2)18-13(23-11)12-16-4-3-5-17-12/h3-5,8,10H,6-7H2,1-2H3,(H,21,22)/t8-,10-/m1/s1.

What are the key properties of (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 332.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).