7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one

C21H18N2O5S — CID 162676312

IUPAC7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(CSc2nnc(COc3ccc4c(C)cc(=O)oc4c3)o2)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-9-20(24)27-18-10-16(7-8-17(13)18)26-11-19-22-23-21(28-19)29-12-14-3-5-15(25-2)6-4-14/h3-10H,11-12H2,1-2H3
InChIKeyFNFOVWUPMKDVAC-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.36
Rot. Bonds7

About 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one

7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 162676312) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID162676312
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(CSc2nnc(COc3ccc4c(C)cc(=O)oc4c3)o2)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-9-20(24)27-18-10-16(7-8-17(13)18)26-11-19-22-23-21(28-19)29-12-14-3-5-15(25-2)6-4-14/h3-10H,11-12H2,1-2H3
InChIKeyFNFOVWUPMKDVAC-UHFFFAOYSA-N
XLogP4.36
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one with MolForge

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Related Compounds

Atibeprone
CID 179342
4-Methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
CID 71451862
7-[[5-[2-(Diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
CID 71453724
7-[[5-[2-(Diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
CID 71455460
3,4-Dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
CID 71457191
Methyl 2-[5-(naphthyloxymethyl)-1,3,4-oxadiazol-2-ylthio]acetate
CID 864835
3,4-Dimethyl-7-(5-methyl-[1,3,4]oxadiazol-2-ylmethoxy)-chromen-2-one
CID 15066874
4-Methoxy-3-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 654156
[5-(Naphthalen-2-yloxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 865830
S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 162643633
4-Methoxy-3-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 647586
4-Methoxy-3-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 649574

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one (CID 162676312) is 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one is COc1ccc(CSc2nnc(COc3ccc4c(C)cc(=O)oc4c3)o2)cc1.
What is the InChIKey of 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is FNFOVWUPMKDVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-13-9-20(24)27-18-10-16(7-8-17(13)18)26-11-19-22-23-21(28-19)29-12-14-3-5-15(25-2)6-4-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 410.45 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162676312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).