5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

C11H9Cl3N2O3S — CID 19106533

IUPAC5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1cc(OC(Cl)(Cl)Cl)cc(C2=NNC(=O)SC2)c1
InChIInChI=1S/C11H9Cl3N2O3S/c1-18-7-2-6(9-5-20-10(17)16-15-9)3-8(4-7)19-11(12,13)14/h2-4H,5H2,1H3,(H,16,17)
InChIKeyZGDYKHJNPTXZKS-UHFFFAOYSA-N
MW355.63 g/mol
LogP3.56
Rot. Bonds3

About 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 19106533) has the molecular formula C11H9Cl3N2O3S and a molecular weight of 355.63 g/mol. Its IUPAC name is 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID19106533
Molecular FormulaC11H9Cl3N2O3S
Molecular Weight355.63 g/mol
Exact Mass353.94
IUPAC Name5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1cc(OC(Cl)(Cl)Cl)cc(C2=NNC(=O)SC2)c1
InChIInChI=1S/C11H9Cl3N2O3S/c1-18-7-2-6(9-5-20-10(17)16-15-9)3-8(4-7)19-11(12,13)14/h2-4H,5H2,1H3,(H,16,17)
InChIKeyZGDYKHJNPTXZKS-UHFFFAOYSA-N
XLogP3.56
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 19106533) is 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is COc1cc(OC(Cl)(Cl)Cl)cc(C2=NNC(=O)SC2)c1.
What is the InChIKey of 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is ZGDYKHJNPTXZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2O3S/c1-18-7-2-6(9-5-20-10(17)16-15-9)3-8(4-7)19-11(12,13)14/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 355.63 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-5-(trichloromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 19106533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).