3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile

C19H19N5OS — CID 165342846

IUPAC3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
SMILESCCOc1ccc2nc(/N=N/c3ccc(N(C)CCC#N)cc3)sc2c1
InChIInChI=1S/C19H19N5OS/c1-3-25-16-9-10-17-18(13-16)26-19(21-17)23-22-14-5-7-15(8-6-14)24(2)12-4-11-20/h5-10,13H,3-4,12H2,1-2H3/b23-22+
InChIKeyPHNBKKGPEHIITL-GHVJWSGMSA-N
MW365.46 g/mol
LogP5.46
Rot. Bonds7

About 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile

3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile (PubChem CID 165342846) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
PubChem CID165342846
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
SMILESCCOc1ccc2nc(/N=N/c3ccc(N(C)CCC#N)cc3)sc2c1
InChIInChI=1S/C19H19N5OS/c1-3-25-16-9-10-17-18(13-16)26-19(21-17)23-22-14-5-7-15(8-6-14)24(2)12-4-11-20/h5-10,13H,3-4,12H2,1-2H3/b23-22+
InChIKeyPHNBKKGPEHIITL-GHVJWSGMSA-N
XLogP5.46
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile (CID 165342846) is 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile is CCOc1ccc2nc(/N=N/c3ccc(N(C)CCC#N)cc3)sc2c1.
What is the InChIKey of 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile?
The InChIKey is PHNBKKGPEHIITL-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-3-25-16-9-10-17-18(13-16)26-19(21-17)23-22-14-5-7-15(8-6-14)24(2)12-4-11-20/h5-10,13H,3-4,12H2,1-2H3/b23-22+.
What are the key properties of 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile?
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile has a molecular weight of 365.46 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 165342846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).