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

C13H9F3N2OS — CID 155536315

IUPACN-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C13H9F3N2OS/c1-2-11(19)18-12-17-10(7-20-12)8-3-5-9(6-4-8)13(14,15)16/h2-7H,1H2,(H,17,18,19)
InChIKeyYLPWITJYDYHPLW-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.95
Rot. Bonds3

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

N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 155536315) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID155536315
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC NameN-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C13H9F3N2OS/c1-2-11(19)18-12-17-10(7-20-12)8-3-5-9(6-4-8)13(14,15)16/h2-7H,1H2,(H,17,18,19)
InChIKeyYLPWITJYDYHPLW-UHFFFAOYSA-N
XLogP3.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 155536315) is N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is YLPWITJYDYHPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c1-2-11(19)18-12-17-10(7-20-12)8-3-5-9(6-4-8)13(14,15)16/h2-7H,1H2,(H,17,18,19).
What are the key properties of N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 298.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 155536315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).