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

C20H22ClN3OS2 — CID 43953451

IUPACN'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide
SMILESCCCCc1ccc2nc(NNC(=O)CCSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3OS2/c1-2-3-4-14-5-10-17-18(13-14)27-20(22-17)24-23-19(25)11-12-26-16-8-6-15(21)7-9-16/h5-10,13H,2-4,11-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyRROIMIIZEIFLBV-UHFFFAOYSA-N
MW420.00 g/mol
LogP5.92
Rot. Bonds9

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

N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide (PubChem CID 43953451) has the molecular formula C20H22ClN3OS2 and a molecular weight of 420.00 g/mol. Its IUPAC name is N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide.

Molecular Properties

Compound NameN'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide
PubChem CID43953451
Molecular FormulaC20H22ClN3OS2
Molecular Weight420.00 g/mol
Exact Mass419.09
IUPAC NameN'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide
SMILESCCCCc1ccc2nc(NNC(=O)CCSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3OS2/c1-2-3-4-14-5-10-17-18(13-14)27-20(22-17)24-23-19(25)11-12-26-16-8-6-15(21)7-9-16/h5-10,13H,2-4,11-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyRROIMIIZEIFLBV-UHFFFAOYSA-N
XLogP5.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.00
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)sulfonylpropanehydrazide
CID 43953452
3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600122
2-(4-chlorophenyl)sulfanyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600488
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257472
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221
N-(6-butyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 5166243

Frequently Asked Questions

What is the IUPAC name of N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide?
The IUPAC name of N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide (CID 43953451) is N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide.
What is the SMILES notation for N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide?
The canonical SMILES for N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide is CCCCc1ccc2nc(NNC(=O)CCSc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide?
The InChIKey is RROIMIIZEIFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS2/c1-2-3-4-14-5-10-17-18(13-14)27-20(22-17)24-23-19(25)11-12-26-16-8-6-15(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)sulfanylpropanehydrazide?
N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide has a molecular weight of 420.00 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide is sourced from PubChem (CID 43953451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).