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

C19H16N2O3S — CID 10665689

IUPAC6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one
SMILESCCCOc1ccc2sc3cc(-c4nnc(C)o4)ccc3c(=O)c2c1
InChIInChI=1S/C19H16N2O3S/c1-3-8-23-13-5-7-16-15(10-13)18(22)14-6-4-12(9-17(14)25-16)19-21-20-11(2)24-19/h4-7,9-10H,3,8H2,1-2H3
InChIKeyNVMMXPUWLPYMLK-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.56
Rot. Bonds4

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

6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one (PubChem CID 10665689) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one.

Molecular Properties

Compound Name6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one
PubChem CID10665689
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one
SMILESCCCOc1ccc2sc3cc(-c4nnc(C)o4)ccc3c(=O)c2c1
InChIInChI=1S/C19H16N2O3S/c1-3-8-23-13-5-7-16-15(10-13)18(22)14-6-4-12(9-17(14)25-16)19-21-20-11(2)24-19/h4-7,9-10H,3,8H2,1-2H3
InChIKeyNVMMXPUWLPYMLK-UHFFFAOYSA-N
XLogP4.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one?
The IUPAC name of 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one (CID 10665689) is 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one.
What is the SMILES notation for 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one?
The canonical SMILES for 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one is CCCOc1ccc2sc3cc(-c4nnc(C)o4)ccc3c(=O)c2c1.
What is the InChIKey of 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one?
The InChIKey is NVMMXPUWLPYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-3-8-23-13-5-7-16-15(10-13)18(22)14-6-4-12(9-17(14)25-16)19-21-20-11(2)24-19/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one?
6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one has a molecular weight of 352.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propoxythioxanthen-9-one is sourced from PubChem (CID 10665689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).