2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid

C10H13NO3S — CID 106920850

IUPAC2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid
SMILESCCC(=CCSc1nc(C)co1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-3-8(9(12)13)4-5-15-10-11-7(2)6-14-10/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeyRBTMVTOXHNTANU-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.50
Rot. Bonds5

About 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid

2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid (PubChem CID 106920850) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid
PubChem CID106920850
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid
SMILESCCC(=CCSc1nc(C)co1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-3-8(9(12)13)4-5-15-10-11-7(2)6-14-10/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeyRBTMVTOXHNTANU-UHFFFAOYSA-N
XLogP2.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid (CID 106920850) is 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid is CCC(=CCSc1nc(C)co1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid?
The InChIKey is RBTMVTOXHNTANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-8(9(12)13)4-5-15-10-11-7(2)6-14-10/h4,6H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid?
2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid has a molecular weight of 227.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid is sourced from PubChem (CID 106920850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).