N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

C16H15F3N2O2S — CID 167967377

IUPACN-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ncc(C(C)O)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O2S/c1-3-15(23)21(9-14-20-8-13(24-14)10(2)22)12-6-4-11(5-7-12)16(17,18)19/h3-8,10,22H,1,9H2,2H3
InChIKeySZESMOPHSGXXQZ-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.93
Rot. Bonds5

About N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 167967377) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID167967377
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC NameN-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ncc(C(C)O)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O2S/c1-3-15(23)21(9-14-20-8-13(24-14)10(2)22)12-6-4-11(5-7-12)16(17,18)19/h3-8,10,22H,1,9H2,2H3
InChIKeySZESMOPHSGXXQZ-UHFFFAOYSA-N
XLogP3.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 167967377) is N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)N(Cc1ncc(C(C)O)s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SZESMOPHSGXXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c1-3-15(23)21(9-14-20-8-13(24-14)10(2)22)12-6-4-11(5-7-12)16(17,18)19/h3-8,10,22H,1,9H2,2H3.
What are the key properties of N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 356.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 167967377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).