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

C11H12N2O3S — CID 13365850

IUPAC5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1ccc(C2=NNC(=O)SC2)cc1OC
InChIInChI=1S/C11H12N2O3S/c1-15-9-4-3-7(5-10(9)16-2)8-6-17-11(14)13-12-8/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLLUMPPXMWXLWFP-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.86
Rot. Bonds3

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

5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 13365850) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID13365850
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1ccc(C2=NNC(=O)SC2)cc1OC
InChIInChI=1S/C11H12N2O3S/c1-15-9-4-3-7(5-10(9)16-2)8-6-17-11(14)13-12-8/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLLUMPPXMWXLWFP-UHFFFAOYSA-N
XLogP1.86
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 13365850) is 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one is COc1ccc(C2=NNC(=O)SC2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is LLUMPPXMWXLWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-15-9-4-3-7(5-10(9)16-2)8-6-17-11(14)13-12-8/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 13365850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).