5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C16H14N4O4S2 — CID 135558564

IUPAC5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCS(=O)(=O)c1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C16H14N4O4S2/c1-26(23,24)12-8-6-11(7-9-12)14-10-25-16(19-18-14)17-13-4-2-3-5-15(13)20(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyGUDCITKXBTYXCA-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.73
Rot. Bonds4

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

5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135558564) has the molecular formula C16H14N4O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135558564
Molecular FormulaC16H14N4O4S2
Molecular Weight390.45 g/mol
Exact Mass390.05
IUPAC Name5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCS(=O)(=O)c1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C16H14N4O4S2/c1-26(23,24)12-8-6-11(7-9-12)14-10-25-16(19-18-14)17-13-4-2-3-5-15(13)20(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyGUDCITKXBTYXCA-UHFFFAOYSA-N
XLogP2.73
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135558564) is 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CS(=O)(=O)c1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is GUDCITKXBTYXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S2/c1-26(23,24)12-8-6-11(7-9-12)14-10-25-16(19-18-14)17-13-4-2-3-5-15(13)20(21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 390.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135558564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).