[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate

C21H16ClF3N2O4S2 — CID 154545832

IUPAC[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NC2)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O4S2/c1-33(28,29)31-10-18-19(11-30-14-6-7-15(16(22)8-14)17-9-26-17)32-20(27-18)12-2-4-13(5-3-12)21(23,24)25/h2-8H,9-11H2,1H3
InChIKeyPGLFBDGBMNIDPB-UHFFFAOYSA-N
MW516.95 g/mol
LogP5.34
Rot. Bonds8

About [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate

[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate (PubChem CID 154545832) has the molecular formula C21H16ClF3N2O4S2 and a molecular weight of 516.95 g/mol. Its IUPAC name is [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate
PubChem CID154545832
Molecular FormulaC21H16ClF3N2O4S2
Molecular Weight516.95 g/mol
Exact Mass516.02
IUPAC Name[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NC2)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O4S2/c1-33(28,29)31-10-18-19(11-30-14-6-7-15(16(22)8-14)17-9-26-17)32-20(27-18)12-2-4-13(5-3-12)21(23,24)25/h2-8H,9-11H2,1H3
InChIKeyPGLFBDGBMNIDPB-UHFFFAOYSA-N
XLogP5.34
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-((2-(2-chlorophenyl)-4-methylthiazol-5-yl)methyl)-2-(4-fluorophenoxy)ethanesulfonamide
CID 71795673
2-((3,5-Dichlorophenoxy)methyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)thiazole
CID 10229202
2-[(3-Chlorophenoxy)methyl]-4-(2-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911738
2-[(3-Chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911747
2-[(3,5-Dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911765
2-[(4-Chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911807
2-[(4-Chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 22911888
2-[(3-Chlorophenoxy)methyl]-4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 22911967
4-[2-[(3-Chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 22911995
2-[(3,5-Dichlorophenoxy)methyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912055
4-[2-[(3-Chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 22912078
2-[(4-Chlorophenoxy)methyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912141

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate (CID 154545832) is [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NC2)c(Cl)c1.
What is the InChIKey of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is PGLFBDGBMNIDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4S2/c1-33(28,29)31-10-18-19(11-30-14-6-7-15(16(22)8-14)17-9-26-17)32-20(27-18)12-2-4-13(5-3-12)21(23,24)25/h2-8H,9-11H2,1H3.
What are the key properties of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 516.95 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 154545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).