3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione

C20H16N4S2 — CID 4593135

IUPAC3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CNc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C20H16N4S2/c25-20-24(18-8-4-5-9-19(18)26-20)14-21-15-10-12-17(13-11-15)23-22-16-6-2-1-3-7-16/h1-13,21H,14H2/b23-22+
InChIKeyGBPCHJQFCJHOGC-GHVJWSGMSA-N
MW376.51 g/mol
LogP6.92
Rot. Bonds5

About 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione

3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione (PubChem CID 4593135) has the molecular formula C20H16N4S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione
PubChem CID4593135
Molecular FormulaC20H16N4S2
Molecular Weight376.51 g/mol
Exact Mass376.08
IUPAC Name3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CNc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C20H16N4S2/c25-20-24(18-8-4-5-9-19(18)26-20)14-21-15-10-12-17(13-11-15)23-22-16-6-2-1-3-7-16/h1-13,21H,14H2/b23-22+
InChIKeyGBPCHJQFCJHOGC-GHVJWSGMSA-N
XLogP6.92
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione (CID 4593135) is 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione is S=c1sc2ccccc2n1CNc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione?
The InChIKey is GBPCHJQFCJHOGC-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H16N4S2/c25-20-24(18-8-4-5-9-19(18)26-20)14-21-15-10-12-17(13-11-15)23-22-16-6-2-1-3-7-16/h1-13,21H,14H2/b23-22+.
What are the key properties of 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione?
3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione has a molecular weight of 376.51 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 4593135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).