2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone

C17H14N4O3S2 — CID 76610976

IUPAC2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
SMILESCc1nsc(NN=C(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H14N4O3S2/c1-12-18-17(25-21-12)20-19-16(15(22)13-8-4-2-5-9-13)26(23,24)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,20,21)
InChIKeyZKMKTPMRWBSOGG-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.93
Rot. Bonds5

About 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone

2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone (PubChem CID 76610976) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
PubChem CID76610976
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
SMILESCc1nsc(NN=C(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H14N4O3S2/c1-12-18-17(25-21-12)20-19-16(15(22)13-8-4-2-5-9-13)26(23,24)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,20,21)
InChIKeyZKMKTPMRWBSOGG-UHFFFAOYSA-N
XLogP2.93
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
The IUPAC name of 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone (CID 76610976) is 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
The canonical SMILES for 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone is Cc1nsc(NN=C(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
The InChIKey is ZKMKTPMRWBSOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-12-18-17(25-21-12)20-19-16(15(22)13-8-4-2-5-9-13)26(23,24)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,20,21).
What are the key properties of 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone has a molecular weight of 386.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone is sourced from PubChem (CID 76610976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).