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

C15H8Cl2F3N3O2S — CID 172737843

IUPAC2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ncc(-c3cccc(Cl)c3Cl)o2)[nH]1
InChIInChI=1S/C15H8Cl2F3N3O2S/c16-8-3-1-2-7(13(8)17)9-5-21-12(25-9)6-26-14-22-10(15(18,19)20)4-11(24)23-14/h1-5H,6H2,(H,22,23,24)
InChIKeyIRLVRWVBGFIAPW-UHFFFAOYSA-N
MW422.22 g/mol
LogP5.04
Rot. Bonds4

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

2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 172737843) has the molecular formula C15H8Cl2F3N3O2S and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID172737843
Molecular FormulaC15H8Cl2F3N3O2S
Molecular Weight422.22 g/mol
Exact Mass420.97
IUPAC Name2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ncc(-c3cccc(Cl)c3Cl)o2)[nH]1
InChIInChI=1S/C15H8Cl2F3N3O2S/c16-8-3-1-2-7(13(8)17)9-5-21-12(25-9)6-26-14-22-10(15(18,19)20)4-11(24)23-14/h1-5H,6H2,(H,22,23,24)
InChIKeyIRLVRWVBGFIAPW-UHFFFAOYSA-N
XLogP5.04
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.22
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 172737843) is 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2ncc(-c3cccc(Cl)c3Cl)o2)[nH]1.
What is the InChIKey of 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is IRLVRWVBGFIAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N3O2S/c16-8-3-1-2-7(13(8)17)9-5-21-12(25-9)6-26-14-22-10(15(18,19)20)4-11(24)23-14/h1-5H,6H2,(H,22,23,24).
What are the key properties of 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 422.22 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 172737843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).