4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde

C12H11NO3S — CID 82383116

IUPAC4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde
SMILESCc1nc(C(=O)c2cc(C=O)sc2C)oc1C
InChIInChI=1S/C12H11NO3S/c1-6-7(2)16-12(13-6)11(15)10-4-9(5-14)17-8(10)3/h4-5H,1-3H3
InChIKeyIUILLSKVOCWJIV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.70
Rot. Bonds3

About 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde

4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde (PubChem CID 82383116) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde
PubChem CID82383116
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde
SMILESCc1nc(C(=O)c2cc(C=O)sc2C)oc1C
InChIInChI=1S/C12H11NO3S/c1-6-7(2)16-12(13-6)11(15)10-4-9(5-14)17-8(10)3/h4-5H,1-3H3
InChIKeyIUILLSKVOCWJIV-UHFFFAOYSA-N
XLogP2.70
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde (CID 82383116) is 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde is Cc1nc(C(=O)c2cc(C=O)sc2C)oc1C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde?
The InChIKey is IUILLSKVOCWJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-6-7(2)16-12(13-6)11(15)10-4-9(5-14)17-8(10)3/h4-5H,1-3H3.
What are the key properties of 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde?
4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde has a molecular weight of 249.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 82383116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).