1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C20H20N2O2S — CID 1277147

IUPAC1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccccc3)c(C)s2)c1C
InChIInChI=1S/C20H20N2O2S/c1-11-17(13(3)23)18(14(4)24)12(2)22(11)20-21-19(15(5)25-20)16-9-7-6-8-10-16/h6-10H,1-5H3
InChIKeyLZPLSGPBELCVGY-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.93
Rot. Bonds4

About 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 1277147) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID1277147
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccccc3)c(C)s2)c1C
InChIInChI=1S/C20H20N2O2S/c1-11-17(13(3)23)18(14(4)24)12(2)22(11)20-21-19(15(5)25-20)16-9-7-6-8-10-16/h6-10H,1-5H3
InChIKeyLZPLSGPBELCVGY-UHFFFAOYSA-N
XLogP4.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 1277147) is 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccccc3)c(C)s2)c1C.
What is the InChIKey of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is LZPLSGPBELCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-11-17(13(3)23)18(14(4)24)12(2)22(11)20-21-19(15(5)25-20)16-9-7-6-8-10-16/h6-10H,1-5H3.
What are the key properties of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 352.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 1277147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).