N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide

C25H35N3O2S2 — CID 70574734

IUPACN'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide
SMILESCCCCCCCCCCCCN(NS(=O)(=O)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H35N3O2S2/c1-2-3-4-5-6-7-8-9-10-16-21-28(25-26-23-19-14-15-20-24(23)31-25)27-32(29,30)22-17-12-11-13-18-22/h11-15,17-20,27H,2-10,16,21H2,1H3
InChIKeyCLXURZYXBAAPPY-UHFFFAOYSA-N
MW473.71 g/mol
LogP6.92
Rot. Bonds15

About N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide

N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide (PubChem CID 70574734) has the molecular formula C25H35N3O2S2 and a molecular weight of 473.71 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide
PubChem CID70574734
Molecular FormulaC25H35N3O2S2
Molecular Weight473.71 g/mol
Exact Mass473.22
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide
SMILESCCCCCCCCCCCCN(NS(=O)(=O)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H35N3O2S2/c1-2-3-4-5-6-7-8-9-10-16-21-28(25-26-23-19-14-15-20-24(23)31-25)27-32(29,30)22-17-12-11-13-18-22/h11-15,17-20,27H,2-10,16,21H2,1H3
InChIKeyCLXURZYXBAAPPY-UHFFFAOYSA-N
XLogP6.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_G(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
CID 122653049
2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 18576642
N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
CID 4291829
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(propan-2-ylsulfamoyl)benzamide
CID 16600618
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 16592799
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922796
2-[benzenesulfonyl(1,3-benzothiazol-2-yl)amino]-N-[(2S)-butan-2-yl]acetamide
CID 8537714
N-hexyl-N-piperidin-2-yl-1,3-benzothiazol-2-amine
CID 174554067

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide (CID 70574734) is N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide is CCCCCCCCCCCCN(NS(=O)(=O)c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide?
The InChIKey is CLXURZYXBAAPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S2/c1-2-3-4-5-6-7-8-9-10-16-21-28(25-26-23-19-14-15-20-24(23)31-25)27-32(29,30)22-17-12-11-13-18-22/h11-15,17-20,27H,2-10,16,21H2,1H3.
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide?
N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide has a molecular weight of 473.71 g/mol, XLogP of 6.92, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide is sourced from PubChem (CID 70574734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).