1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one

C18H12ClF3N2O3S — CID 91387205

IUPAC1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H12ClF3N2O3S/c19-11-5-7-12(8-6-11)24-16(26)13(15(25)23-17(24)28)9-10-3-1-2-4-14(10)27-18(20,21)22/h1-8,26H,9H2,(H,23,25,28)
InChIKeyOQSORBLPLKZQRQ-UHFFFAOYSA-N
MW428.82 g/mol
LogP4.74
Rot. Bonds4

About 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one

1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one (PubChem CID 91387205) has the molecular formula C18H12ClF3N2O3S and a molecular weight of 428.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
PubChem CID91387205
Molecular FormulaC18H12ClF3N2O3S
Molecular Weight428.82 g/mol
Exact Mass428.02
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H12ClF3N2O3S/c19-11-5-7-12(8-6-11)24-16(26)13(15(25)23-17(24)28)9-10-3-1-2-4-14(10)27-18(20,21)22/h1-8,26H,9H2,(H,23,25,28)
InChIKeyOQSORBLPLKZQRQ-UHFFFAOYSA-N
XLogP4.74
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one (CID 91387205) is 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
The InChIKey is OQSORBLPLKZQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3S/c19-11-5-7-12(8-6-11)24-16(26)13(15(25)23-17(24)28)9-10-3-1-2-4-14(10)27-18(20,21)22/h1-8,26H,9H2,(H,23,25,28).
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one has a molecular weight of 428.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 91387205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).