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

C16H10N2O4S — CID 10687564

IUPAC3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C16H10N2O4S/c1-9-17-18-16(22-9)10-6-7-12-14(8-10)23(20,21)13-5-3-2-4-11(13)15(12)19/h2-8H,1H3
InChIKeyVPSHTWMDWITMDY-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.42
Rot. Bonds1

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

3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10687564) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10687564
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C16H10N2O4S/c1-9-17-18-16(22-9)10-6-7-12-14(8-10)23(20,21)13-5-3-2-4-11(13)15(12)19/h2-8H,1H3
InChIKeyVPSHTWMDWITMDY-UHFFFAOYSA-N
XLogP2.42
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10687564) is 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is Cc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1.
What is the InChIKey of 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is VPSHTWMDWITMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c1-9-17-18-16(22-9)10-6-7-12-14(8-10)23(20,21)13-5-3-2-4-11(13)15(12)19/h2-8H,1H3.
What are the key properties of 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 326.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10687564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).