2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C13H12N2O4S — CID 65406042

IUPAC2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C13H12N2O4S/c16-11(17)7-20-13-14-12(15-19-13)9-5-8-3-1-2-4-10(8)18-6-9/h1-4,9H,5-7H2,(H,16,17)
InChIKeyVBUILUPNYKSOAM-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.97
Rot. Bonds4

About 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 65406042) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID65406042
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C13H12N2O4S/c16-11(17)7-20-13-14-12(15-19-13)9-5-8-3-1-2-4-10(8)18-6-9/h1-4,9H,5-7H2,(H,16,17)
InChIKeyVBUILUPNYKSOAM-UHFFFAOYSA-N
XLogP1.97
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole
CID 65415288
2-[[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65390942
2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65333525
1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 65412686
1-cyclopropyl-2-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65406253
N-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 65412889
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81066199
(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904201
(3R,5R)-5-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912368
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900174
2-[[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570800
4-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66239500

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 65406042) is 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(C2COc3ccccc3C2)no1.
What is the InChIKey of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is VBUILUPNYKSOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-11(17)7-20-13-14-12(15-19-13)9-5-8-3-1-2-4-10(8)18-6-9/h1-4,9H,5-7H2,(H,16,17).
What are the key properties of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65406042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).