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

C14H10N2O4S — CID 3929242

IUPAC3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
SMILESCc1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
InChIInChI=1S/C14H10N2O4S/c1-8-15-16-14(19-8)21-7-11(17)10-6-9-4-2-3-5-12(9)20-13(10)18/h2-6H,7H2,1H3
InChIKeyJEYLIHWYNHDIGZ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.46
Rot. Bonds4

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

3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one (PubChem CID 3929242) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
PubChem CID3929242
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
SMILESCc1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
InChIInChI=1S/C14H10N2O4S/c1-8-15-16-14(19-8)21-7-11(17)10-6-9-4-2-3-5-12(9)20-13(10)18/h2-6H,7H2,1H3
InChIKeyJEYLIHWYNHDIGZ-UHFFFAOYSA-N
XLogP2.46
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 4668510
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
CID 9457495
3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
CID 9422192
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one
CID 9457523
3-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]chromen-2-one
CID 9422205
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 3993034
2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylacetamide
CID 3560152
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one
CID 2315080
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 110656646

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
The IUPAC name of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one (CID 3929242) is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
The canonical SMILES for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one is Cc1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1.
What is the InChIKey of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
The InChIKey is JEYLIHWYNHDIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c1-8-15-16-14(19-8)21-7-11(17)10-6-9-4-2-3-5-12(9)20-13(10)18/h2-6H,7H2,1H3.
What are the key properties of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one has a molecular weight of 302.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one is sourced from PubChem (CID 3929242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).