3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one

C17H12N2O4S — CID 10688503

IUPAC3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCCc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C17H12N2O4S/c1-2-15-18-19-17(23-15)10-7-8-12-14(9-10)24(21,22)13-6-4-3-5-11(13)16(12)20/h3-9H,2H2,1H3
InChIKeyHZEPFXRMVFGTPV-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.68
Rot. Bonds2

About 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one

3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10688503) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10688503
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCCc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C17H12N2O4S/c1-2-15-18-19-17(23-15)10-7-8-12-14(9-10)24(21,22)13-6-4-3-5-11(13)16(12)20/h3-9H,2H2,1H3
InChIKeyHZEPFXRMVFGTPV-UHFFFAOYSA-N
XLogP2.68
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10688503) is 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is CCc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1.
What is the InChIKey of 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is HZEPFXRMVFGTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-2-15-18-19-17(23-15)10-7-8-12-14(9-10)24(21,22)13-6-4-3-5-11(13)16(12)20/h3-9H,2H2,1H3.
What are the key properties of 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 340.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10688503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).