5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C13H8F3N3OS — CID 118733029

IUPAC5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCc1nc2sc(-c3ccc(C(F)(F)F)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C13H8F3N3OS/c1-6-17-10(20)9-12(18-6)21-11(19-9)7-2-4-8(5-3-7)13(14,15)16/h2-5H,1H3,(H,17,18,20)
InChIKeyDQEGXYQXNWOTCE-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.37
Rot. Bonds1

About 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 118733029) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID118733029
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCc1nc2sc(-c3ccc(C(F)(F)F)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C13H8F3N3OS/c1-6-17-10(20)9-12(18-6)21-11(19-9)7-2-4-8(5-3-7)13(14,15)16/h2-5H,1H3,(H,17,18,20)
InChIKeyDQEGXYQXNWOTCE-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 118733029) is 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is Cc1nc2sc(-c3ccc(C(F)(F)F)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is DQEGXYQXNWOTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c1-6-17-10(20)9-12(18-6)21-11(19-9)7-2-4-8(5-3-7)13(14,15)16/h2-5H,1H3,(H,17,18,20).
What are the key properties of 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 311.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 118733029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).