[(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene

C21H17N5S — CID 154090160

IUPAC[(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene
SMILESCN1C(=C(/N=N/c2ccccc2)/N=N/c2ccccc2)Sc2ccccc21
InChIInChI=1S/C21H17N5S/c1-26-18-14-8-9-15-19(18)27-21(26)20(24-22-16-10-4-2-5-11-16)25-23-17-12-6-3-7-13-17/h2-15H,1H3/b24-22+,25-23+
InChIKeyKTWINXMRTGKIGO-BQASJOSNSA-N
MW371.47 g/mol
LogP6.92
Rot. Bonds4

About [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene

[(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene (PubChem CID 154090160) has the molecular formula C21H17N5S and a molecular weight of 371.47 g/mol. Its IUPAC name is [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene.

Molecular Properties

Compound Name[(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene
PubChem CID154090160
Molecular FormulaC21H17N5S
Molecular Weight371.47 g/mol
Exact Mass371.12
IUPAC Name[(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene
SMILESCN1C(=C(/N=N/c2ccccc2)/N=N/c2ccccc2)Sc2ccccc21
InChIInChI=1S/C21H17N5S/c1-26-18-14-8-9-15-19(18)27-21(26)20(24-22-16-10-4-2-5-11-16)25-23-17-12-6-3-7-13-17/h2-15H,1H3/b24-22+,25-23+
InChIKeyKTWINXMRTGKIGO-BQASJOSNSA-N
XLogP6.92
TPSA52.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate
CID 134921520
2-[bis(benzotriazol-1-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 3730339
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
diphenyldiazene;hydrofluoride
CID 174857584
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 9460637
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
(1,3-dimethyl-2H-benzimidazol-2-yl)-phenyldiazene
CID 71367798
2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole
CID 72610744

Frequently Asked Questions

What is the IUPAC name of [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene?
The IUPAC name of [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene (CID 154090160) is [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene.
What is the SMILES notation for [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene?
The canonical SMILES for [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene is CN1C(=C(/N=N/c2ccccc2)/N=N/c2ccccc2)Sc2ccccc21.
What is the InChIKey of [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene?
The InChIKey is KTWINXMRTGKIGO-BQASJOSNSA-N. The full InChI is InChI=1S/C21H17N5S/c1-26-18-14-8-9-15-19(18)27-21(26)20(24-22-16-10-4-2-5-11-16)25-23-17-12-6-3-7-13-17/h2-15H,1H3/b24-22+,25-23+.
What are the key properties of [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene?
[(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene has a molecular weight of 371.47 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-1,3-benzothiazol-2-ylidene)-phenyldiazenylmethyl]-phenyldiazene is sourced from PubChem (CID 154090160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).