2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H9ClF3N3O2S — CID 172688242

IUPAC2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ncc(-c3ccccc3Cl)o2)[nH]1
InChIInChI=1S/C15H9ClF3N3O2S/c16-9-4-2-1-3-8(9)10-6-20-13(24-10)7-25-14-21-11(15(17,18)19)5-12(23)22-14/h1-6H,7H2,(H,21,22,23)
InChIKeyBIBNWMAZLKJBJG-UHFFFAOYSA-N
MW387.77 g/mol
LogP4.39
Rot. Bonds4

About 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 172688242) has the molecular formula C15H9ClF3N3O2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID172688242
Molecular FormulaC15H9ClF3N3O2S
Molecular Weight387.77 g/mol
Exact Mass387.01
IUPAC Name2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ncc(-c3ccccc3Cl)o2)[nH]1
InChIInChI=1S/C15H9ClF3N3O2S/c16-9-4-2-1-3-8(9)10-6-20-13(24-10)7-25-14-21-11(15(17,18)19)5-12(23)22-14/h1-6H,7H2,(H,21,22,23)
InChIKeyBIBNWMAZLKJBJG-UHFFFAOYSA-N
XLogP4.39
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 172688242) is 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2ncc(-c3ccccc3Cl)o2)[nH]1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BIBNWMAZLKJBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2S/c16-9-4-2-1-3-8(9)10-6-20-13(24-10)7-25-14-21-11(15(17,18)19)5-12(23)22-14/h1-6H,7H2,(H,21,22,23).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 387.77 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 172688242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).