(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C15H14N4O2S2 — CID 136541353

IUPAC(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCS(=O)(=O)c1cccc(C2=NN/C(=N/c3ccccn3)SC2)c1
InChIInChI=1S/C15H14N4O2S2/c1-23(20,21)12-6-4-5-11(9-12)13-10-22-15(19-18-13)17-14-7-2-3-8-16-14/h2-9H,10H2,1H3,(H,16,17,19)
InChIKeyXCUGZZMIYLDQGO-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.21
Rot. Bonds3

About (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine

(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 136541353) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID136541353
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCS(=O)(=O)c1cccc(C2=NN/C(=N/c3ccccn3)SC2)c1
InChIInChI=1S/C15H14N4O2S2/c1-23(20,21)12-6-4-5-11(9-12)13-10-22-15(19-18-13)17-14-7-2-3-8-16-14/h2-9H,10H2,1H3,(H,16,17,19)
InChIKeyXCUGZZMIYLDQGO-UHFFFAOYSA-N
XLogP2.21
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 136541353) is (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine is CS(=O)(=O)c1cccc(C2=NN/C(=N/c3ccccn3)SC2)c1.
What is the InChIKey of (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is XCUGZZMIYLDQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-23(20,21)12-6-4-5-11(9-12)13-10-22-15(19-18-13)17-14-7-2-3-8-16-14/h2-9H,10H2,1H3,(H,16,17,19).
What are the key properties of (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 346.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 136541353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).