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

C17H10F3NOS2 — CID 72686256

IUPAC3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1csc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NOS2/c18-17(19,20)12-4-1-3-11(9-12)14(22)7-6-13-10-24-16(21-13)15-5-2-8-23-15/h1-10H
InChIKeyNNBNYDJAABFYOH-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.79
Rot. Bonds4

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

3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 72686256) has the molecular formula C17H10F3NOS2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID72686256
Molecular FormulaC17H10F3NOS2
Molecular Weight365.40 g/mol
Exact Mass365.02
IUPAC Name3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1csc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NOS2/c18-17(19,20)12-4-1-3-11(9-12)14(22)7-6-13-10-24-16(21-13)15-5-2-8-23-15/h1-10H
InChIKeyNNBNYDJAABFYOH-UHFFFAOYSA-N
XLogP5.79
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-pyridin-3-yl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 56824797
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzamide
CID 47077526
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 5036664
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6030994
3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4184992
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
2-thiophen-2-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 46807557
4-methyl-2-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 7668129

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 72686256) is 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1csc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is NNBNYDJAABFYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NOS2/c18-17(19,20)12-4-1-3-11(9-12)14(22)7-6-13-10-24-16(21-13)15-5-2-8-23-15/h1-10H.
What are the key properties of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 365.40 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 72686256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).