2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

C15H11N3O4S — CID 2860380

IUPAC2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc2c(cc1C1NN=C(c3ccccc3)S1)OCO2
InChIInChI=1S/C15H11N3O4S/c19-18(20)11-7-13-12(21-8-22-13)6-10(11)15-17-16-14(23-15)9-4-2-1-3-5-9/h1-7,15,17H,8H2
InChIKeyZQYIWBWWQXVYMK-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.02
Rot. Bonds3

About 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 2860380) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
PubChem CID2860380
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc2c(cc1C1NN=C(c3ccccc3)S1)OCO2
InChIInChI=1S/C15H11N3O4S/c19-18(20)11-7-13-12(21-8-22-13)6-10(11)15-17-16-14(23-15)9-4-2-1-3-5-9/h1-7,15,17H,8H2
InChIKeyZQYIWBWWQXVYMK-UHFFFAOYSA-N
XLogP3.02
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole 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 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (CID 2860380) is 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is O=[N+]([O-])c1cc2c(cc1C1NN=C(c3ccccc3)S1)OCO2.
What is the InChIKey of 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is ZQYIWBWWQXVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-18(20)11-7-13-12(21-8-22-13)6-10(11)15-17-16-14(23-15)9-4-2-1-3-5-9/h1-7,15,17H,8H2.
What are the key properties of 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 329.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 2860380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).