1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile

C26H20N10OS — CID 58106222

IUPAC1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile
SMILESCNc1nc(Nc2ccc3c(c2)NC(=O)C3)cc(C)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C26H20N10OS/c1-14-9-21(30-17-8-7-15-10-22(37)31-19(15)11-17)33-24(28-2)23(14)34-35-25-16(12-27)13-29-36(25)26-32-18-5-3-4-6-20(18)38-26/h3-9,11,13H,10H2,1-2H3,(H,31,37)(H2,28,30,33)/b35-34+
InChIKeyYLONDJLNXUELTK-XAHDOWKMSA-N
MW520.58 g/mol
LogP5.75
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile

1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile (PubChem CID 58106222) has the molecular formula C26H20N10OS and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile
PubChem CID58106222
Molecular FormulaC26H20N10OS
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile
SMILESCNc1nc(Nc2ccc3c(c2)NC(=O)C3)cc(C)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C26H20N10OS/c1-14-9-21(30-17-8-7-15-10-22(37)31-19(15)11-17)33-24(28-2)23(14)34-35-25-16(12-27)13-29-36(25)26-32-18-5-3-4-6-20(18)38-26/h3-9,11,13H,10H2,1-2H3,(H,31,37)(H2,28,30,33)/b35-34+
InChIKeyYLONDJLNXUELTK-XAHDOWKMSA-N
XLogP5.75
TPSA145.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile (CID 58106222) is 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile is CNc1nc(Nc2ccc3c(c2)NC(=O)C3)cc(C)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
The InChIKey is YLONDJLNXUELTK-XAHDOWKMSA-N. The full InChI is InChI=1S/C26H20N10OS/c1-14-9-21(30-17-8-7-15-10-22(37)31-19(15)11-17)33-24(28-2)23(14)34-35-25-16(12-27)13-29-36(25)26-32-18-5-3-4-6-20(18)38-26/h3-9,11,13H,10H2,1-2H3,(H,31,37)(H2,28,30,33)/b35-34+.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile?
1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile has a molecular weight of 520.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 58106222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).