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

C12H12N4O3S2 — CID 76611005

IUPAC2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
SMILESCc1nsc(NN=C(C(=O)c2ccccc2)S(C)(=O)=O)n1
InChIInChI=1S/C12H12N4O3S2/c1-8-13-12(20-16-8)15-14-11(21(2,18)19)10(17)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,16)
InChIKeyVDVIFWYBWCKODQ-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.50
Rot. Bonds4

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

2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone (PubChem CID 76611005) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone.

Molecular Properties

Compound Name2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
PubChem CID76611005
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
SMILESCc1nsc(NN=C(C(=O)c2ccccc2)S(C)(=O)=O)n1
InChIInChI=1S/C12H12N4O3S2/c1-8-13-12(20-16-8)15-14-11(21(2,18)19)10(17)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,16)
InChIKeyVDVIFWYBWCKODQ-UHFFFAOYSA-N
XLogP1.50
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.50
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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Related Compounds

2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 850186
4-acetyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 21081340
(2Z)-2-(benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
CID 57583013
(1E)-N-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-2-phenylethanimidoyl cyanide
CID 57583030
(2Z)-2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
CID 57583047
(1Z)-N-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-2-phenylethanimidoyl cyanide
CID 57596328
(2Z)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 59365775
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 68376601
2-(Benzenesulfonyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
CID 76610976
N'-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxo-2-phenylethanethiohydrazide
CID 89104142
(1Z)-N,N-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-2-oxo-2-phenylethanesulfonamide
CID 89104145
2-(2-Acetylphenyl)-1-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-2-oxoethanesulfonamide
CID 90978811

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
The IUPAC name of 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone (CID 76611005) is 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone.
What is the SMILES notation for 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
The canonical SMILES for 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone is Cc1nsc(NN=C(C(=O)c2ccccc2)S(C)(=O)=O)n1.
What is the InChIKey of 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
The InChIKey is VDVIFWYBWCKODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-8-13-12(20-16-8)15-14-11(21(2,18)19)10(17)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,16).
What are the key properties of 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone?
2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone has a molecular weight of 324.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone is sourced from PubChem (CID 76611005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).