4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione

C11H10N2O2S — CID 3850036

IUPAC4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione
SMILESCn1c(O)c(/C=N/c2ccccc2)oc1=S
InChIInChI=1S/C11H10N2O2S/c1-13-10(14)9(15-11(13)16)7-12-8-5-3-2-4-6-8/h2-7,14H,1H3/b12-7+
InChIKeyWZHBBGWTAZHLCK-KPKJPENVSA-N
MW234.28 g/mol
LogP2.80
Rot. Bonds2

About 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione

4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione (PubChem CID 3850036) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione
PubChem CID3850036
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione
SMILESCn1c(O)c(/C=N/c2ccccc2)oc1=S
InChIInChI=1S/C11H10N2O2S/c1-13-10(14)9(15-11(13)16)7-12-8-5-3-2-4-6-8/h2-7,14H,1H3/b12-7+
InChIKeyWZHBBGWTAZHLCK-KPKJPENVSA-N
XLogP2.80
TPSA50.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
The IUPAC name of 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione (CID 3850036) is 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
The canonical SMILES for 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione is Cn1c(O)c(/C=N/c2ccccc2)oc1=S.
What is the InChIKey of 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
The InChIKey is WZHBBGWTAZHLCK-KPKJPENVSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-13-10(14)9(15-11(13)16)7-12-8-5-3-2-4-6-8/h2-7,14H,1H3/b12-7+.
What are the key properties of 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione has a molecular weight of 234.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-5-(phenyliminomethyl)-1,3-oxazole-2-thione is sourced from PubChem (CID 3850036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).