5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole

C12H11BrF3N3S2 — CID 162588091

IUPAC5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole
SMILESCCc1ncsc1CSc1nc(C)c(Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3S2/c1-3-7-8(21-5-17-7)4-20-11-18-6(2)9(13)10(19-11)12(14,15)16/h5H,3-4H2,1-2H3
InChIKeyXRZCXEZUXJJELA-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.88
Rot. Bonds4

About 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole

5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole (PubChem CID 162588091) has the molecular formula C12H11BrF3N3S2 and a molecular weight of 398.27 g/mol. Its IUPAC name is 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole
PubChem CID162588091
Molecular FormulaC12H11BrF3N3S2
Molecular Weight398.27 g/mol
Exact Mass396.95
IUPAC Name5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole
SMILESCCc1ncsc1CSc1nc(C)c(Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3S2/c1-3-7-8(21-5-17-7)4-20-11-18-6(2)9(13)10(19-11)12(14,15)16/h5H,3-4H2,1-2H3
InChIKeyXRZCXEZUXJJELA-UHFFFAOYSA-N
XLogP4.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole?
The IUPAC name of 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole (CID 162588091) is 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole.
What is the SMILES notation for 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole?
The canonical SMILES for 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole is CCc1ncsc1CSc1nc(C)c(Br)c(C(F)(F)F)n1.
What is the InChIKey of 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole?
The InChIKey is XRZCXEZUXJJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3S2/c1-3-7-8(21-5-17-7)4-20-11-18-6(2)9(13)10(19-11)12(14,15)16/h5H,3-4H2,1-2H3.
What are the key properties of 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole?
5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole has a molecular weight of 398.27 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-4-ethyl-1,3-thiazole is sourced from PubChem (CID 162588091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).