2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one

C17H12N2O4S — CID 10783334

IUPAC2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCc1ccc2c(c1)C(=O)c1ccc(-c3nnc(C)o3)cc1S2(=O)=O
InChIInChI=1S/C17H12N2O4S/c1-9-3-6-14-13(7-9)16(20)12-5-4-11(8-15(12)24(14,21)22)17-19-18-10(2)23-17/h3-8H,1-2H3
InChIKeyWTXDEEQYRFOWRV-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.73
Rot. Bonds1

About 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one

2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10783334) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10783334
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCc1ccc2c(c1)C(=O)c1ccc(-c3nnc(C)o3)cc1S2(=O)=O
InChIInChI=1S/C17H12N2O4S/c1-9-3-6-14-13(7-9)16(20)12-5-4-11(8-15(12)24(14,21)22)17-19-18-10(2)23-17/h3-8H,1-2H3
InChIKeyWTXDEEQYRFOWRV-UHFFFAOYSA-N
XLogP2.73
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10783334) is 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is Cc1ccc2c(c1)C(=O)c1ccc(-c3nnc(C)o3)cc1S2(=O)=O.
What is the InChIKey of 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is WTXDEEQYRFOWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-9-3-6-14-13(7-9)16(20)12-5-4-11(8-15(12)24(14,21)22)17-19-18-10(2)23-17/h3-8H,1-2H3.
What are the key properties of 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one?
2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 340.36 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10783334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).