4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one

C21H18N2O3S — CID 7420215

IUPAC4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(Cc4ccccc4)o3)c2cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-8-17-16(11-20(24)25-18(17)9-14(13)2)12-27-21-23-22-19(26-21)10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3
InChIKeyZLSWLKBLFWNMBB-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.68
Rot. Bonds5

About 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 7420215) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
PubChem CID7420215
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(Cc4ccccc4)o3)c2cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-8-17-16(11-20(24)25-18(17)9-14(13)2)12-27-21-23-22-19(26-21)10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3
InChIKeyZLSWLKBLFWNMBB-UHFFFAOYSA-N
XLogP4.68
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 42088176
6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7826422
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one
CID 78845564
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 146324623

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 7420215) is 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(Cc4ccccc4)o3)c2cc1C.
What is the InChIKey of 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
The InChIKey is ZLSWLKBLFWNMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-8-17-16(11-20(24)25-18(17)9-14(13)2)12-27-21-23-22-19(26-21)10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 7420215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).