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

C18H12N2O5S — CID 667307

IUPAC3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
SMILESCc1occc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
InChIInChI=1S/C18H12N2O5S/c1-10-12(6-7-23-10)16-19-20-18(25-16)26-9-14(21)13-8-11-4-2-3-5-15(11)24-17(13)22/h2-8H,9H2,1H3
InChIKeyREPLRRBUVZFLSM-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.72
Rot. Bonds5

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

3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one (PubChem CID 667307) has the molecular formula C18H12N2O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
PubChem CID667307
Molecular FormulaC18H12N2O5S
Molecular Weight368.37 g/mol
Exact Mass368.05
IUPAC Name3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
SMILESCc1occc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
InChIInChI=1S/C18H12N2O5S/c1-10-12(6-7-23-10)16-19-20-18(25-16)26-9-14(21)13-8-11-4-2-3-5-15(11)24-17(13)22/h2-8H,9H2,1H3
InChIKeyREPLRRBUVZFLSM-UHFFFAOYSA-N
XLogP3.72
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one with MolForge

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Related Compounds

Isopropyl {[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}acetate
CID 673462
1-(4-Fluorophenyl)-2-{[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone
CID 666719
2-[[5-(2-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2240780
2-[[5-(2-Methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1855767
3-Methoxyphenyl 2-{[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetate
CID 16016449
Ethyl 2-{[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetate
CID 779651
2-Benzylsulfanyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 2983225
2-[(1,1-Dioxido-1-benzothien-3-yl)sulfanyl]-5-(2-methyl-3-furyl)-1,3,4-oxadiazole
CID 15944428
3-{[5-(2-Methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
CID 6471976
2-(2-Methoxyphenyl)-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-1,3,4-oxadiazole
CID 16015971
2-[1-(4-Fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 42903012
2-Ethylsulfanyl-5-(2-phenylmethoxyphenyl)-1,3,4-oxadiazole
CID 44390687

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
The IUPAC name of 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one (CID 667307) is 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
The canonical SMILES for 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one is Cc1occc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1.
What is the InChIKey of 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
The InChIKey is REPLRRBUVZFLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5S/c1-10-12(6-7-23-10)16-19-20-18(25-16)26-9-14(21)13-8-11-4-2-3-5-15(11)24-17(13)22/h2-8H,9H2,1H3.
What are the key properties of 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one?
3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one has a molecular weight of 368.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one is sourced from PubChem (CID 667307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).