4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile

C15H10N4S — CID 5099485

IUPAC4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
SMILESN#Cc1ccc(C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H10N4S/c16-9-11-5-7-12(8-6-11)10-17-19-15-18-13-3-1-2-4-14(13)20-15/h1-8,10H,(H,18,19)
InChIKeyFWICIRTZVWMIOM-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.61
Rot. Bonds3

About 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile

4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile (PubChem CID 5099485) has the molecular formula C15H10N4S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
PubChem CID5099485
Molecular FormulaC15H10N4S
Molecular Weight278.34 g/mol
Exact Mass278.06
IUPAC Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
SMILESN#Cc1ccc(C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H10N4S/c16-9-11-5-7-12(8-6-11)10-17-19-15-18-13-3-1-2-4-14(13)20-15/h1-8,10H,(H,18,19)
InChIKeyFWICIRTZVWMIOM-UHFFFAOYSA-N
XLogP3.61
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
4-[(quinolin-2-ylhydrazinylidene)methyl]benzonitrile
CID 3537773
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 40650984
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile (CID 5099485) is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile is N#Cc1ccc(C=NNc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile?
The InChIKey is FWICIRTZVWMIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4S/c16-9-11-5-7-12(8-6-11)10-17-19-15-18-13-3-1-2-4-14(13)20-15/h1-8,10H,(H,18,19).
What are the key properties of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile?
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile has a molecular weight of 278.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile is sourced from PubChem (CID 5099485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).