6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

C21H18N2O3S — CID 7826422

IUPAC6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cccc(-c2nnc(SCc3cc(=O)oc4cc(C)c(C)cc34)o2)c1
InChIInChI=1S/C21H18N2O3S/c1-12-5-4-6-15(7-12)20-22-23-21(26-20)27-11-16-10-19(24)25-18-9-14(3)13(2)8-17(16)18/h4-10H,11H2,1-3H3
InChIKeyDQLVLJBJZOPRHE-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.06
Rot. Bonds4

About 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7826422) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
PubChem CID7826422
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cccc(-c2nnc(SCc3cc(=O)oc4cc(C)c(C)cc34)o2)c1
InChIInChI=1S/C21H18N2O3S/c1-12-5-4-6-15(7-12)20-22-23-21(26-20)27-11-16-10-19(24)25-18-9-14(3)13(2)8-17(16)18/h4-10H,11H2,1-3H3
InChIKeyDQLVLJBJZOPRHE-UHFFFAOYSA-N
XLogP5.06
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.06
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

7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
N,N-diethyl-3-[5-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2412776
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one
CID 78845564
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4823724

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one (CID 7826422) is 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one is Cc1cccc(-c2nnc(SCc3cc(=O)oc4cc(C)c(C)cc34)o2)c1.
What is the InChIKey of 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is DQLVLJBJZOPRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-12-5-4-6-15(7-12)20-22-23-21(26-20)27-11-16-10-19(24)25-18-9-14(3)13(2)8-17(16)18/h4-10H,11H2,1-3H3.
What are the key properties of 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 378.45 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7826422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).