1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene

C19H14N4S — CID 91896126

IUPAC1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene
SMILESc1ccc(C(/N=N/c2nc3ccccc3s2)c2ccccn2)cc1
InChIInChI=1S/C19H14N4S/c1-2-8-14(9-3-1)18(16-11-6-7-13-20-16)22-23-19-21-15-10-4-5-12-17(15)24-19/h1-13,18H/b23-22+
InChIKeyXYTANBRTRZCNAC-GHVJWSGMSA-N
MW330.42 g/mol
LogP5.56
Rot. Bonds4

About 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene

1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene (PubChem CID 91896126) has the molecular formula C19H14N4S and a molecular weight of 330.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene
PubChem CID91896126
Molecular FormulaC19H14N4S
Molecular Weight330.42 g/mol
Exact Mass330.09
IUPAC Name1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene
SMILESc1ccc(C(/N=N/c2nc3ccccc3s2)c2ccccn2)cc1
InChIInChI=1S/C19H14N4S/c1-2-8-14(9-3-1)18(16-11-6-7-13-20-16)22-23-19-21-15-10-4-5-12-17(15)24-19/h1-13,18H/b23-22+
InChIKeyXYTANBRTRZCNAC-GHVJWSGMSA-N
XLogP5.56
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene
CID 90789584
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
2-[phenyl(pyridin-2-yl)methyl]guanidine
CID 54045340
[2-(1,3-benzothiazol-2-yl)-1-pyridin-2-ylethyl]hydrazine
CID 105195863
5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 91898688
2-[phenyl(pyridin-2-yl)methyl]pyridine
CID 4110137
5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 90868489
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid
CID 91898692
6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid
CID 91898700
[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
CID 19154564
2-[phenyl(pyridin-2-yl)methyl]quinoline
CID 175958050

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene?
The IUPAC name of 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene (CID 91896126) is 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene?
The canonical SMILES for 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene is c1ccc(C(/N=N/c2nc3ccccc3s2)c2ccccn2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene?
The InChIKey is XYTANBRTRZCNAC-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H14N4S/c1-2-8-14(9-3-1)18(16-11-6-7-13-20-16)22-23-19-21-15-10-4-5-12-17(15)24-19/h1-13,18H/b23-22+.
What are the key properties of 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene?
1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene has a molecular weight of 330.42 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene is sourced from PubChem (CID 91896126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).