4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C16H15N2O5S+ — CID 53277367

IUPAC4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSCc2ccco2)cc1
InChIInChI=1S/C16H14N2O5S/c1-21-12-6-4-11(5-7-12)18-15(16(20)23-17-18)14(19)10-24-9-13-3-2-8-22-13/h2-8H,9-10H2,1H3/p+1
InChIKeyCYEUZPHNYQVDJP-UHFFFAOYSA-O
MW347.37 g/mol
LogP1.96
Rot. Bonds7

About 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53277367) has the molecular formula C16H15N2O5S+ and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53277367
Molecular FormulaC16H15N2O5S+
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSCc2ccco2)cc1
InChIInChI=1S/C16H14N2O5S/c1-21-12-6-4-11(5-7-12)18-15(16(20)23-17-18)14(19)10-24-9-13-3-2-8-22-13/h2-8H,9-10H2,1H3/p+1
InChIKeyCYEUZPHNYQVDJP-UHFFFAOYSA-O
XLogP1.96
TPSA89.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53290180
2-(furan-2-ylmethylsulfanyl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 78828363
3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one
CID 53290104
2-(furan-2-ylmethylsulfanyl)-1-(4-propoxyphenyl)ethanone
CID 82050332
2-(furan-2-ylmethylsulfanyl)-1-[4-(2-methylpropoxy)phenyl]ethanone
CID 82050436
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53290567
4-(furan-2-ylmethylsulfanylmethyl)-N-(4-methoxyphenyl)benzamide
CID 1269729
N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide
CID 53292144
methyl N-[2-(furan-2-ylmethylsulfanyl)acetyl]carbamate
CID 67704889
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 52912348
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53277367) is 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSCc2ccco2)cc1.
What is the InChIKey of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is CYEUZPHNYQVDJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2O5S/c1-21-12-6-4-11(5-7-12)18-15(16(20)23-17-18)14(19)10-24-9-13-3-2-8-22-13/h2-8H,9-10H2,1H3/p+1.
What are the key properties of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 347.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-ylmethylsulfanyl)acetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53277367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).