3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one

C13H6F3NO2S — CID 134912142

IUPAC3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(C(F)(F)F)c1-c1nccs1
InChIInChI=1S/C13H6F3NO2S/c14-13(15,16)10-7-3-1-2-4-8(7)19-12(18)9(10)11-17-5-6-20-11/h1-6H
InChIKeyOAVCEGIGSAWGNT-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.94
Rot. Bonds1

About 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one

3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one (PubChem CID 134912142) has the molecular formula C13H6F3NO2S and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one
PubChem CID134912142
Molecular FormulaC13H6F3NO2S
Molecular Weight297.26 g/mol
Exact Mass297.01
IUPAC Name3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(C(F)(F)F)c1-c1nccs1
InChIInChI=1S/C13H6F3NO2S/c14-13(15,16)10-7-3-1-2-4-8(7)19-12(18)9(10)11-17-5-6-20-11/h1-6H
InChIKeyOAVCEGIGSAWGNT-UHFFFAOYSA-N
XLogP3.94
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylthiazol-2-yl)-2H-chromen-2-one
CID 780517
3-(1,3-Thiazol-2-yl)-4-(trifluoromethyl)chromen-2-imine
CID 134867970
7-(Diethylamino)-3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one
CID 134911772
4-(Coumarin-3-yl)thiazole
CID 15325882
Thiazolylcoumarin
CID 21856046
Bisthiazolylcoumarin
CID 123296227
3-Thiazol-5-ylcoumarin
CID 141217144
1-[2-(2,6-Difluorophenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541161
1-(1,3-Thiazol-2-yl)-3-[2-(2,4,6-trifluorophenoxy)phenyl]propan-2-one
CID 58541173
1-[5-Fluoro-2-[2-(trifluoromethyl)phenoxy]phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541180
1-[5-Fluoro-2-(4-fluorophenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541199
1-(1,3-Thiazol-2-yl)-3-[2-[2-(trifluoromethyl)phenoxy]phenyl]propan-2-one
CID 58541236

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one (CID 134912142) is 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one is O=c1oc2ccccc2c(C(F)(F)F)c1-c1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is OAVCEGIGSAWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO2S/c14-13(15,16)10-7-3-1-2-4-8(7)19-12(18)9(10)11-17-5-6-20-11/h1-6H.
What are the key properties of 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 297.26 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 134912142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).