2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone

C21H19F3N2O2S2 — CID 152864680

IUPAC2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone
SMILESCc1nc(CO)sc1-c1csc(CC(=O)C2CC(c3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C21H19F3N2O2S2/c1-11-20(30-19(9-27)25-11)16-10-29-18(26-16)8-17(28)14-6-13(7-14)12-2-4-15(5-3-12)21(22,23)24/h2-5,10,13-14,27H,6-9H2,1H3
InChIKeyTYFQHIPABYAMNM-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.39
Rot. Bonds6

About 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone

2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone (PubChem CID 152864680) has the molecular formula C21H19F3N2O2S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone
PubChem CID152864680
Molecular FormulaC21H19F3N2O2S2
Molecular Weight452.52 g/mol
Exact Mass452.08
IUPAC Name2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone
SMILESCc1nc(CO)sc1-c1csc(CC(=O)C2CC(c3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C21H19F3N2O2S2/c1-11-20(30-19(9-27)25-11)16-10-29-18(26-16)8-17(28)14-6-13(7-14)12-2-4-15(5-3-12)21(22,23)24/h2-5,10,13-14,27H,6-9H2,1H3
InChIKeyTYFQHIPABYAMNM-UHFFFAOYSA-N
XLogP5.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone?
The IUPAC name of 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone (CID 152864680) is 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone.
What is the SMILES notation for 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone?
The canonical SMILES for 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone is Cc1nc(CO)sc1-c1csc(CC(=O)C2CC(c3ccc(C(F)(F)F)cc3)C2)n1.
What is the InChIKey of 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone?
The InChIKey is TYFQHIPABYAMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S2/c1-11-20(30-19(9-27)25-11)16-10-29-18(26-16)8-17(28)14-6-13(7-14)12-2-4-15(5-3-12)21(22,23)24/h2-5,10,13-14,27H,6-9H2,1H3.
What are the key properties of 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone?
2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone has a molecular weight of 452.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]ethanone is sourced from PubChem (CID 152864680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).