3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one

C16H14N2O2S — CID 3700631

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(SCn2nc(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-12-7-9-14(10-8-12)21-11-18-16(19)20-15(17-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyIDHADONLRKNZRH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.56
Rot. Bonds4

About 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one

3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 3700631) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID3700631
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(SCn2nc(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-12-7-9-14(10-8-12)21-11-18-16(19)20-15(17-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyIDHADONLRKNZRH-UHFFFAOYSA-N
XLogP3.56
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-3-(trimethylsilylmethyl)-1,3,4-oxadiazol-2-one
CID 134106929
3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 3746046
3-butyl-5-phenyl-1,3,4-oxadiazol-2-one
CID 14816002
3-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)propanamide
CID 51108219
3-[(1-benzyltriazol-4-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazol-2-one
CID 155547405
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 36694091
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methyl-N-phenylacetamide
CID 17488468
[2-(dimethylamino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835595
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 46448814
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032629
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 52870964
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51336690

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 3700631) is 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one is Cc1ccc(SCn2nc(-c3ccccc3)oc2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is IDHADONLRKNZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-12-7-9-14(10-8-12)21-11-18-16(19)20-15(17-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 298.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).