2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile

C16H9N5S2 — CID 169339731

IUPAC2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H9N5S2/c17-9-12(10-18)21-20-11-5-7-13(8-6-11)22-16-19-14-3-1-2-4-15(14)23-16/h1-8,20H
InChIKeyXATXMKVERWFYNP-UHFFFAOYSA-N
MW335.42 g/mol
LogP4.26
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile

2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339731) has the molecular formula C16H9N5S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339731
Molecular FormulaC16H9N5S2
Molecular Weight335.42 g/mol
Exact Mass335.03
IUPAC Name2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H9N5S2/c17-9-12(10-18)21-20-11-5-7-13(8-6-11)22-16-19-14-3-1-2-4-15(14)23-16/h1-8,20H
InChIKeyXATXMKVERWFYNP-UHFFFAOYSA-N
XLogP4.26
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 43286117
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
1,3-benzothiazol-2-yl cyanomethanedithioate
CID 14937961
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901
2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]hydrazinylidene]propanedinitrile
CID 169339579
2-[[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340937
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile (CID 169339731) is 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is XATXMKVERWFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5S2/c17-9-12(10-18)21-20-11-5-7-13(8-6-11)22-16-19-14-3-1-2-4-15(14)23-16/h1-8,20H.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 335.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).