N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide

C12H13N3O3S3 — CID 753520

IUPACN'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide
SMILESCc1c(C(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C
InChIInChI=1S/C12H13N3O3S3/c1-8-10(20-12(19)15(8)2)11(16)13-14-21(17,18)9-6-4-3-5-7-9/h3-7,14H,1-2H3,(H,13,16)
InChIKeyWRFHUWVYAILZGR-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.75
Rot. Bonds4

About N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide

N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide (PubChem CID 753520) has the molecular formula C12H13N3O3S3 and a molecular weight of 343.46 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide
PubChem CID753520
Molecular FormulaC12H13N3O3S3
Molecular Weight343.46 g/mol
Exact Mass343.01
IUPAC NameN'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide
SMILESCc1c(C(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C
InChIInChI=1S/C12H13N3O3S3/c1-8-10(20-12(19)15(8)2)11(16)13-14-21(17,18)9-6-4-3-5-7-9/h3-7,14H,1-2H3,(H,13,16)
InChIKeyWRFHUWVYAILZGR-UHFFFAOYSA-N
XLogP1.75
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N'-[(4-methylphenyl)sulfonyl]-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbohydrazide
CID 5123267
N'-[(2-chlorophenyl)sulfonyl]-3,4-dimethyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbohydrazide
CID 1977398
4-(Benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 7559539
4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12962406
2-(benzenesulfonyl)-5-methyl-1H-pyrazol-3-one
CID 175005129
N'-[1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)ethenyl]benzenesulfonohydrazide
CID 4071056
N'-(2,5-dimethylphenyl)sulfonyl-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide
CID 27376012
1-(Benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
CID 27396134
N-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]benzenesulfonamide
CID 84582409

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide (CID 753520) is N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide is Cc1c(C(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C.
What is the InChIKey of N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
The InChIKey is WRFHUWVYAILZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S3/c1-8-10(20-12(19)15(8)2)11(16)13-14-21(17,18)9-6-4-3-5-7-9/h3-7,14H,1-2H3,(H,13,16).
What are the key properties of N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide has a molecular weight of 343.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 753520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).