4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

C14H12N2O2S — CID 6624086

IUPAC4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESCc1ccccc1Cn1c(-c2cccs2)noc1=O
InChIInChI=1S/C14H12N2O2S/c1-10-5-2-3-6-11(10)9-16-13(15-18-14(16)17)12-7-4-8-19-12/h2-8H,9H2,1H3
InChIKeyZNBGCYHEXQNTBK-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.92
Rot. Bonds3

About 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 6624086) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
PubChem CID6624086
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESCc1ccccc1Cn1c(-c2cccs2)noc1=O
InChIInChI=1S/C14H12N2O2S/c1-10-5-2-3-6-11(10)9-16-13(15-18-14(16)17)12-7-4-8-19-12/h2-8H,9H2,1H3
InChIKeyZNBGCYHEXQNTBK-UHFFFAOYSA-N
XLogP2.92
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (CID 6624086) is 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is Cc1ccccc1Cn1c(-c2cccs2)noc1=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is ZNBGCYHEXQNTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-10-5-2-3-6-11(10)9-16-13(15-18-14(16)17)12-7-4-8-19-12/h2-8H,9H2,1H3.
What are the key properties of 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 272.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 6624086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).