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

C19H20N5OS+ — CID 131699144

IUPAC3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile
SMILESCOc1ccc2c(c1)sc(/N=N/c1ccc(N(C)CCC#N)cc1)[n+]2C
InChIInChI=1S/C19H20N5OS/c1-23(12-4-11-20)15-7-5-14(6-8-15)21-22-19-24(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13H,4,12H2,1-3H3/q+1
InChIKeyPFKDXKIIQFQLNH-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.50
Rot. Bonds6

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

3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile (PubChem CID 131699144) has the molecular formula C19H20N5OS+ and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile
PubChem CID131699144
Molecular FormulaC19H20N5OS+
Molecular Weight366.47 g/mol
Exact Mass366.14
IUPAC Name3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile
SMILESCOc1ccc2c(c1)sc(/N=N/c1ccc(N(C)CCC#N)cc1)[n+]2C
InChIInChI=1S/C19H20N5OS/c1-23(12-4-11-20)15-7-5-14(6-8-15)21-22-19-24(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13H,4,12H2,1-3H3/q+1
InChIKeyPFKDXKIIQFQLNH-UHFFFAOYSA-N
XLogP4.50
TPSA64.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 20531309
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 165342846
3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile
CID 71442877
4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
CID 159160434
4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 158491134
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
CID 9312640
bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
CID 90355897
2-[2-[2-[2-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethanol
CID 122208894
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
CID 15374646
3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
CID 115230759

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile (CID 131699144) is 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile is COc1ccc2c(c1)sc(/N=N/c1ccc(N(C)CCC#N)cc1)[n+]2C.
What is the InChIKey of 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile?
The InChIKey is PFKDXKIIQFQLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N5OS/c1-23(12-4-11-20)15-7-5-14(6-8-15)21-22-19-24(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13H,4,12H2,1-3H3/q+1.
What are the key properties of 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile?
3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile has a molecular weight of 366.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 131699144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).