7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one

C16H12F3NO2S — CID 3254004

IUPAC7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCc1nc(-c2c(C(F)(F)F)oc3c(C)c(C)ccc3c2=O)cs1
InChIInChI=1S/C16H12F3NO2S/c1-7-4-5-10-13(21)12(11-6-23-9(3)20-11)15(16(17,18)19)22-14(10)8(7)2/h4-6H,1-3H3
InChIKeyHRJDRGDIUMDKTR-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.86
Rot. Bonds1

About 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one

7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 3254004) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one
PubChem CID3254004
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCc1nc(-c2c(C(F)(F)F)oc3c(C)c(C)ccc3c2=O)cs1
InChIInChI=1S/C16H12F3NO2S/c1-7-4-5-10-13(21)12(11-6-23-9(3)20-11)15(16(17,18)19)22-14(10)8(7)2/h4-6H,1-3H3
InChIKeyHRJDRGDIUMDKTR-UHFFFAOYSA-N
XLogP4.86
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one (CID 3254004) is 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one is Cc1nc(-c2c(C(F)(F)F)oc3c(C)c(C)ccc3c2=O)cs1.
What is the InChIKey of 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is HRJDRGDIUMDKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-7-4-5-10-13(21)12(11-6-23-9(3)20-11)15(16(17,18)19)22-14(10)8(7)2/h4-6H,1-3H3.
What are the key properties of 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 339.34 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 3254004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).