N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide

C20H22ClN3O3S2 — CID 43953452

IUPACN'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
SMILESCCCCc1ccc2nc(NNC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3O3S2/c1-2-3-4-14-5-10-17-18(13-14)28-20(22-17)24-23-19(25)11-12-29(26,27)16-8-6-15(21)7-9-16/h5-10,13H,2-4,11-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyXQPPFEFCCXXOAI-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.60
Rot. Bonds9

About N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide

N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide (PubChem CID 43953452) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide.

Molecular Properties

Compound NameN'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
PubChem CID43953452
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC NameN'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
SMILESCCCCc1ccc2nc(NNC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3O3S2/c1-2-3-4-14-5-10-17-18(13-14)28-20(22-17)24-23-19(25)11-12-29(26,27)16-8-6-15(21)7-9-16/h5-10,13H,2-4,11-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyXQPPFEFCCXXOAI-UHFFFAOYSA-N
XLogP4.60
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide
CID 43953451
N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
CID 43953418
3-(4-fluorophenyl)sulfonyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600479
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
N'-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetohydrazide
CID 7600433
N'-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600565
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 2477289
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N'-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 7599888
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N'-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600527

Frequently Asked Questions

What is the IUPAC name of N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
The IUPAC name of N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide (CID 43953452) is N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide.
What is the SMILES notation for N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
The canonical SMILES for N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide is CCCCc1ccc2nc(NNC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
The InChIKey is XQPPFEFCCXXOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-2-3-4-14-5-10-17-18(13-14)28-20(22-17)24-23-19(25)11-12-29(26,27)16-8-6-15(21)7-9-16/h5-10,13H,2-4,11-12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide has a molecular weight of 452.00 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide is sourced from PubChem (CID 43953452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).