3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one

C21H16N2O5S — CID 9457495

IUPAC3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3cc4ccccc4oc3=O)o2)cc1
InChIInChI=1S/C21H16N2O5S/c1-26-15-8-6-13(7-9-15)10-19-22-23-21(28-19)29-12-17(24)16-11-14-4-2-3-5-18(14)27-20(16)25/h2-9,11H,10,12H2,1H3
InChIKeyLWFZJJXQIQBVCY-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.75
Rot. Bonds7

About 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one

3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one (PubChem CID 9457495) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
PubChem CID9457495
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3cc4ccccc4oc3=O)o2)cc1
InChIInChI=1S/C21H16N2O5S/c1-26-15-8-6-13(7-9-15)10-19-22-23-21(28-19)29-12-17(24)16-11-14-4-2-3-5-18(14)27-20(16)25/h2-9,11H,10,12H2,1H3
InChIKeyLWFZJJXQIQBVCY-UHFFFAOYSA-N
XLogP3.75
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 3929242
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 4668510
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2032833
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9463404
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42087797

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
The IUPAC name of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one (CID 9457495) is 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
The canonical SMILES for 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one is COc1ccc(Cc2nnc(SCC(=O)c3cc4ccccc4oc3=O)o2)cc1.
What is the InChIKey of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
The InChIKey is LWFZJJXQIQBVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-26-15-8-6-13(7-9-15)10-19-22-23-21(28-19)29-12-17(24)16-11-14-4-2-3-5-18(14)27-20(16)25/h2-9,11H,10,12H2,1H3.
What are the key properties of 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one has a molecular weight of 408.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one is sourced from PubChem (CID 9457495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).