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

C19H20N2OS — CID 9344227

IUPAC1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3C)n2)c1C
InChIInChI=1S/C19H20N2OS/c1-10-6-7-15(11(2)8-10)19-21-16(9-23-19)18-12(3)17(14(5)22)13(4)20-18/h6-9,20H,1-5H3
InChIKeyQICJSONFAHRDKF-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.24
Rot. Bonds3

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

1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 9344227) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID9344227
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3C)n2)c1C
InChIInChI=1S/C19H20N2OS/c1-10-6-7-15(11(2)8-10)19-21-16(9-23-19)18-12(3)17(14(5)22)13(4)20-18/h6-9,20H,1-5H3
InChIKeyQICJSONFAHRDKF-UHFFFAOYSA-N
XLogP5.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 9344227) is 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3C)n2)c1C.
What is the InChIKey of 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is QICJSONFAHRDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-10-6-7-15(11(2)8-10)19-21-16(9-23-19)18-12(3)17(14(5)22)13(4)20-18/h6-9,20H,1-5H3.
What are the key properties of 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 324.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9344227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).