4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one

C20H16N2O5S — CID 172643655

IUPAC4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one
SMILESO=c1cc(OCC(O)CSc2nnc(-c3ccccc3)o2)c2ccccc2o1
InChIInChI=1S/C20H16N2O5S/c23-14(11-25-17-10-18(24)26-16-9-5-4-8-15(16)17)12-28-20-22-21-19(27-20)13-6-2-1-3-7-13/h1-10,14,23H,11-12H2
InChIKeyZJYNSGMWFJBRPF-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.38
Rot. Bonds7

About 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one

4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one (PubChem CID 172643655) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one
PubChem CID172643655
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one
SMILESO=c1cc(OCC(O)CSc2nnc(-c3ccccc3)o2)c2ccccc2o1
InChIInChI=1S/C20H16N2O5S/c23-14(11-25-17-10-18(24)26-16-9-5-4-8-15(16)17)12-28-20-22-21-19(27-20)13-6-2-1-3-7-13/h1-10,14,23H,11-12H2
InChIKeyZJYNSGMWFJBRPF-UHFFFAOYSA-N
XLogP3.38
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037
4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
CID 176910423
1-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
CID 46690972
4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one
CID 176910413
(2R)-1-methoxy-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 122135381
(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
CID 135567568
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
4-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410363
1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 75858385
N-(2-methoxydibenzofuran-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4805129
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879334
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one?
The IUPAC name of 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one (CID 172643655) is 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one is O=c1cc(OCC(O)CSc2nnc(-c3ccccc3)o2)c2ccccc2o1.
What is the InChIKey of 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one?
The InChIKey is ZJYNSGMWFJBRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c23-14(11-25-17-10-18(24)26-16-9-5-4-8-15(16)17)12-28-20-22-21-19(27-20)13-6-2-1-3-7-13/h1-10,14,23H,11-12H2.
What are the key properties of 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one?
4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one has a molecular weight of 396.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one is sourced from PubChem (CID 172643655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).