4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid

C12H15N3O4S2 — CID 43353470

About 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid

4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid (PubChem CID 43353470) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid
• PubChem CID: 43353470
• Molecular Formula: C12H15N3O4S2
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.05
• IUPAC Name: 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid
• SMILES: CSCCC(NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O
• InChI: InChI=1S/C12H15N3O4S2/c1-20-4-2-8(11(18)19)14-9(16)7-6-13-12-15(10(7)17)3-5-21-12/h6,8H,2-5H2,1H3,(H,14,16)(H,18,19)
• InChIKey: MZUBYAQFPVFHRA-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid?

The IUPAC name of 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid (CID 43353470) is 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid.

What is the SMILES notation for 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid?

The canonical SMILES for 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid is CSCCC(NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O.

What is the InChIKey of 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid?

The InChIKey is MZUBYAQFPVFHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-20-4-2-8(11(18)19)14-9(16)7-6-13-12-15(10(7)17)3-5-21-12/h6,8H,2-5H2,1H3,(H,14,16)(H,18,19).

What are the key properties of 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid?

4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid has a molecular weight of 329.40 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylsulfanyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43353470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).