1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C19H20N2O2S — CID 2441544

IUPAC1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCOc1ccc(-c2nc(-c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1
InChIInChI=1S/C19H20N2O2S/c1-5-23-15-8-6-14(7-9-15)19-21-16(10-24-19)18-11(2)17(13(4)22)12(3)20-18/h6-10,20H,5H2,1-4H3
InChIKeyLPSQIAIKZIFVAG-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.02
Rot. Bonds5

About 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 2441544) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID2441544
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCOc1ccc(-c2nc(-c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1
InChIInChI=1S/C19H20N2O2S/c1-5-23-15-8-6-14(7-9-15)19-21-16(10-24-19)18-11(2)17(13(4)22)12(3)20-18/h6-10,20H,5H2,1-4H3
InChIKeyLPSQIAIKZIFVAG-UHFFFAOYSA-N
XLogP5.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 2441544) is 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CCOc1ccc(-c2nc(-c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1.
What is the InChIKey of 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is LPSQIAIKZIFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-5-23-15-8-6-14(7-9-15)19-21-16(10-24-19)18-11(2)17(13(4)22)12(3)20-18/h6-10,20H,5H2,1-4H3.
What are the key properties of 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 340.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 2441544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).