1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile

C18H16N6O4S — CID 136814986

IUPAC1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C#N)c(C)c(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c1=O
InChIInChI=1S/C18H16N6O4S/c1-3-4-7-23-16(25)12(9-19)10(2)15(17(23)26)21-22-18-20-13-6-5-11(24(27)28)8-14(13)29-18/h5-6,8,25H,3-4,7H2,1-2H3/b22-21+
InChIKeyKVMPQDPMFLEQRA-QURGRASLSA-N
MW412.43 g/mol
LogP4.47
Rot. Bonds6

About 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile

1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile (PubChem CID 136814986) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile
PubChem CID136814986
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C#N)c(C)c(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c1=O
InChIInChI=1S/C18H16N6O4S/c1-3-4-7-23-16(25)12(9-19)10(2)15(17(23)26)21-22-18-20-13-6-5-11(24(27)28)8-14(13)29-18/h5-6,8,25H,3-4,7H2,1-2H3/b22-21+
InChIKeyKVMPQDPMFLEQRA-QURGRASLSA-N
XLogP4.47
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835884
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581
1-butyl-2-hydroxy-5-[(2-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835797
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
1-butyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669290
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile (CID 136814986) is 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile is CCCCn1c(O)c(C#N)c(C)c(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c1=O.
What is the InChIKey of 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile?
The InChIKey is KVMPQDPMFLEQRA-QURGRASLSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-3-4-7-23-16(25)12(9-19)10(2)15(17(23)26)21-22-18-20-13-6-5-11(24(27)28)8-14(13)29-18/h5-6,8,25H,3-4,7H2,1-2H3/b22-21+.
What are the key properties of 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile?
1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile has a molecular weight of 412.43 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 136814986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).