1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone

C11H9F3N2OS — CID 5134750

IUPAC1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1-c1nccs1
InChIInChI=1S/C11H9F3N2OS/c1-6-5-8(9(17)11(12,13)14)7(2)16(6)10-15-3-4-18-10/h3-5H,1-2H3
InChIKeyKQGVOZYBSQLBNV-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.30
Rot. Bonds2

About 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 5134750) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID5134750
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1-c1nccs1
InChIInChI=1S/C11H9F3N2OS/c1-6-5-8(9(17)11(12,13)14)7(2)16(6)10-15-3-4-18-10/h3-5H,1-2H3
InChIKeyKQGVOZYBSQLBNV-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone (CID 5134750) is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone is Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1nccs1.
What is the InChIKey of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is KQGVOZYBSQLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c1-6-5-8(9(17)11(12,13)14)7(2)16(6)10-15-3-4-18-10/h3-5H,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 274.27 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 5134750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).