2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol

C18H15F3N2OS2 — CID 142271228

IUPAC2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol
SMILESCN(Sc1ccccc1)c1ccc(C(O)(c2nccs2)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2OS2/c1-23(26-15-5-3-2-4-6-15)14-9-7-13(8-10-14)17(24,18(19,20)21)16-22-11-12-25-16/h2-12,24H,1H3
InChIKeyBAJSMYUYPJQYBN-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.08
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol

2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol (PubChem CID 142271228) has the molecular formula C18H15F3N2OS2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol
PubChem CID142271228
Molecular FormulaC18H15F3N2OS2
Molecular Weight396.46 g/mol
Exact Mass396.06
IUPAC Name2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol
SMILESCN(Sc1ccccc1)c1ccc(C(O)(c2nccs2)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2OS2/c1-23(26-15-5-3-2-4-6-15)14-9-7-13(8-10-14)17(24,18(19,20)21)16-22-11-12-25-16/h2-12,24H,1H3
InChIKeyBAJSMYUYPJQYBN-UHFFFAOYSA-N
XLogP5.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol (CID 142271228) is 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol is CN(Sc1ccccc1)c1ccc(C(O)(c2nccs2)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol?
The InChIKey is BAJSMYUYPJQYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2OS2/c1-23(26-15-5-3-2-4-6-15)14-9-7-13(8-10-14)17(24,18(19,20)21)16-22-11-12-25-16/h2-12,24H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol?
2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol has a molecular weight of 396.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 142271228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).