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

C16H10N2O5S — CID 10593378

IUPAC3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCOc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C16H10N2O5S/c1-22-16-18-17-15(23-16)9-6-7-11-13(8-9)24(20,21)12-5-3-2-4-10(12)14(11)19/h2-8H,1H3
InChIKeyQWPCAYGNTJEVIG-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.12
Rot. Bonds2

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

3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10593378) has the molecular formula C16H10N2O5S and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10593378
Molecular FormulaC16H10N2O5S
Molecular Weight342.33 g/mol
Exact Mass342.03
IUPAC Name3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCOc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C16H10N2O5S/c1-22-16-18-17-15(23-16)9-6-7-11-13(8-9)24(20,21)12-5-3-2-4-10(12)14(11)19/h2-8H,1H3
InChIKeyQWPCAYGNTJEVIG-UHFFFAOYSA-N
XLogP2.12
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10593378) is 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is COc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1.
What is the InChIKey of 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is QWPCAYGNTJEVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5S/c1-22-16-18-17-15(23-16)9-6-7-11-13(8-9)24(20,21)12-5-3-2-4-10(12)14(11)19/h2-8H,1H3.
What are the key properties of 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 342.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10593378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).