1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone

C13H13NOS — CID 63523872

IUPAC1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
SMILESCCc1ccc(-c2csc(C(C)=O)n2)cc1
InChIInChI=1S/C13H13NOS/c1-3-10-4-6-11(7-5-10)12-8-16-13(14-12)9(2)15/h4-8H,3H2,1-2H3
InChIKeyDNMTYXXZFRATLQ-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone

1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 63523872) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
PubChem CID63523872
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
SMILESCCc1ccc(-c2csc(C(C)=O)n2)cc1
InChIInChI=1S/C13H13NOS/c1-3-10-4-6-11(7-5-10)12-8-16-13(14-12)9(2)15/h4-8H,3H2,1-2H3
InChIKeyDNMTYXXZFRATLQ-UHFFFAOYSA-N
XLogP3.58
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone (CID 63523872) is 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone is CCc1ccc(-c2csc(C(C)=O)n2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is DNMTYXXZFRATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-3-10-4-6-11(7-5-10)12-8-16-13(14-12)9(2)15/h4-8H,3H2,1-2H3.
What are the key properties of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone?
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 231.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 63523872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).