5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one

C12H14N2O4S — CID 13365852

IUPAC5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1cc(C2=NNC(=O)SC2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4S/c1-16-9-4-7(5-10(17-2)11(9)18-3)8-6-19-12(15)14-13-8/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyOFBLKOORDAUQFK-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.87
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one

5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 13365852) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID13365852
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1cc(C2=NNC(=O)SC2)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4S/c1-16-9-4-7(5-10(17-2)11(9)18-3)8-6-19-12(15)14-13-8/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyOFBLKOORDAUQFK-UHFFFAOYSA-N
XLogP1.87
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365850
3-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazol-5-one
CID 22353179
5-(3-cyclopentyloxy-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 142663125
5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 19106536
N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135889120
5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365835
5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672842
(2R)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 747825
(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078762
3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 54286986
6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-3-amine
CID 64689906
5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 19106486

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 13365852) is 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one is COc1cc(C2=NNC(=O)SC2)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is OFBLKOORDAUQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-16-9-4-7(5-10(17-2)11(9)18-3)8-6-19-12(15)14-13-8/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 282.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 13365852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).