2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C14H19N3O3S — CID 106389458

About 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 106389458) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
• PubChem CID: 106389458
• Molecular Formula: C14H19N3O3S
• Molecular Weight: 309.39 g/mol
• Exact Mass: 309.11
• IUPAC Name: 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
• SMILES: Cc1cnc(C(C)n2c(C(C)C)cnc2SCC(=O)O)o1
• InChI: InChI=1S/C14H19N3O3S/c1-8(2)11-6-16-14(21-7-12(18)19)17(11)10(4)13-15-5-9(3)20-13/h5-6,8,10H,7H2,1-4H3,(H,18,19)
• InChIKey: QYFJCMVRLRDODD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 81.15 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	309.39
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

The IUPAC name of 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 106389458) is 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

The canonical SMILES for 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(C(C)n2c(C(C)C)cnc2SCC(=O)O)o1.

What is the InChIKey of 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

The InChIKey is QYFJCMVRLRDODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8(2)11-6-16-14(21-7-12(18)19)17(11)10(4)13-15-5-9(3)20-13/h5-6,8,10H,7H2,1-4H3,(H,18,19).

What are the key properties of 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 309.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106389458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).