2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride

C11H8ClNO3S — CID 86664915

IUPAC2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride
SMILESCC(=O)c1ccc(Cc2nc(C(=O)Cl)co2)s1
InChIInChI=1S/C11H8ClNO3S/c1-6(14)9-3-2-7(17-9)4-10-13-8(5-16-10)11(12)15/h2-3,5H,4H2,1H3
InChIKeyJWRRNCOLKSWAHS-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.91
Rot. Bonds4

About 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride

2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride (PubChem CID 86664915) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride
PubChem CID86664915
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride
SMILESCC(=O)c1ccc(Cc2nc(C(=O)Cl)co2)s1
InChIInChI=1S/C11H8ClNO3S/c1-6(14)9-3-2-7(17-9)4-10-13-8(5-16-10)11(12)15/h2-3,5H,4H2,1H3
InChIKeyJWRRNCOLKSWAHS-UHFFFAOYSA-N
XLogP2.91
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride?
The IUPAC name of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride (CID 86664915) is 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride.
What is the SMILES notation for 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride?
The canonical SMILES for 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride is CC(=O)c1ccc(Cc2nc(C(=O)Cl)co2)s1.
What is the InChIKey of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride?
The InChIKey is JWRRNCOLKSWAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c1-6(14)9-3-2-7(17-9)4-10-13-8(5-16-10)11(12)15/h2-3,5H,4H2,1H3.
What are the key properties of 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride?
2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride has a molecular weight of 269.71 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetylthiophen-2-yl)methyl]-1,3-oxazole-4-carbonyl chloride is sourced from PubChem (CID 86664915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).