3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one

C18H11F3N2OS — CID 173040477

IUPAC3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccncc1)c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H11F3N2OS/c19-18(20,21)14-4-2-13(3-5-14)17-23-11-16(25-17)15(24)6-1-12-7-9-22-10-8-12/h1-11H
InChIKeyWIHHTKNDKWHMCD-UHFFFAOYSA-N
MW360.36 g/mol
LogP5.12
Rot. Bonds4

About 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one

3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 173040477) has the molecular formula C18H11F3N2OS and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID173040477
Molecular FormulaC18H11F3N2OS
Molecular Weight360.36 g/mol
Exact Mass360.05
IUPAC Name3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccncc1)c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H11F3N2OS/c19-18(20,21)14-4-2-13(3-5-14)17-23-11-16(25-17)15(24)6-1-12-7-9-22-10-8-12/h1-11H
InChIKeyWIHHTKNDKWHMCD-UHFFFAOYSA-N
XLogP5.12
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one
CID 152700854
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
N-(1-methylpyrazol-4-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 155949556
(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 60602902
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
CID 56970833
CID 56970833
1-[2-(4-acetylphenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
CID 68512121
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
2-[(4-pyridin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrimidin-2-ylpropanoic acid
CID 67384218
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
4-[(E)-3-(2-pyridin-4-yl-1,3-thiazol-5-yl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 86813330

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one (CID 173040477) is 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one is O=C(C=Cc1ccncc1)c1cnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is WIHHTKNDKWHMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2OS/c19-18(20,21)14-4-2-13(3-5-14)17-23-11-16(25-17)15(24)6-1-12-7-9-22-10-8-12/h1-11H.
What are the key properties of 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?
3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 360.36 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 173040477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).