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

C21H18N2O3S — CID 78845564

IUPAC6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSCc3nc(-c4ccccc4)no3)c2cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-8-17-16(10-20(24)25-18(17)9-14(13)2)11-27-12-19-22-21(23-26-19)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyUTDBKBDLSZLGRY-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.89
Rot. Bonds5

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

6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one (PubChem CID 78845564) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one
PubChem CID78845564
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSCc3nc(-c4ccccc4)no3)c2cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-8-17-16(10-20(24)25-18(17)9-14(13)2)11-27-12-19-22-21(23-26-19)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyUTDBKBDLSZLGRY-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
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

4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7826422
3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 42536058
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 97069657
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785
N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 3046126
5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 78845533
ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane
CID 90693620
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7224556
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 84603468
3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303046
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one (CID 78845564) is 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSCc3nc(-c4ccccc4)no3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one?
The InChIKey is UTDBKBDLSZLGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-8-17-16(10-20(24)25-18(17)9-14(13)2)11-27-12-19-22-21(23-26-19)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one?
6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one is sourced from PubChem (CID 78845564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).