3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine

C17H17F7N2S2 — CID 146931168

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine
SMILESCc1cc(F)c(-n2c(C)c(C)s/c2=N\CCC(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C17H17F7N2S2/c1-9-6-12(18)13(7-14(9)27-8-17(22,23)24)26-10(2)11(3)28-15(26)25-5-4-16(19,20)21/h6-7H,4-5,8H2,1-3H3/b25-15-
InChIKeyAFAVYACMZWVCQL-MYYYXRDXSA-N
MW446.46 g/mol
LogP6.11
Rot. Bonds5

About 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine (PubChem CID 146931168) has the molecular formula C17H17F7N2S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine
PubChem CID146931168
Molecular FormulaC17H17F7N2S2
Molecular Weight446.46 g/mol
Exact Mass446.07
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine
SMILESCc1cc(F)c(-n2c(C)c(C)s/c2=N\CCC(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C17H17F7N2S2/c1-9-6-12(18)13(7-14(9)27-8-17(22,23)24)26-10(2)11(3)28-15(26)25-5-4-16(19,20)21/h6-7H,4-5,8H2,1-3H3/b25-15-
InChIKeyAFAVYACMZWVCQL-MYYYXRDXSA-N
XLogP6.11
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine (CID 146931168) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine is Cc1cc(F)c(-n2c(C)c(C)s/c2=N\CCC(F)(F)F)cc1SCC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine?
The InChIKey is AFAVYACMZWVCQL-MYYYXRDXSA-N. The full InChI is InChI=1S/C17H17F7N2S2/c1-9-6-12(18)13(7-14(9)27-8-17(22,23)24)26-10(2)11(3)28-15(26)25-5-4-16(19,20)21/h6-7H,4-5,8H2,1-3H3/b25-15-.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine has a molecular weight of 446.46 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 146931168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).