5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

C15H14N8O2S2 — CID 135979397

IUPAC5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCNc1nc(CS(C)(=O)=O)sc1/N=N/c1c(C#N)cnn1-c1ccccn1
InChIInChI=1S/C15H14N8O2S2/c1-17-13-15(26-12(20-13)9-27(2,24)25)22-21-14-10(7-16)8-19-23(14)11-5-3-4-6-18-11/h3-6,8,17H,9H2,1-2H3/b22-21+
InChIKeyGKBLOIHJOOBLBH-QURGRASLSA-N
MW402.47 g/mol
LogP2.60
Rot. Bonds6

About 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 135979397) has the molecular formula C15H14N8O2S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
PubChem CID135979397
Molecular FormulaC15H14N8O2S2
Molecular Weight402.47 g/mol
Exact Mass402.07
IUPAC Name5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCNc1nc(CS(C)(=O)=O)sc1/N=N/c1c(C#N)cnn1-c1ccccn1
InChIInChI=1S/C15H14N8O2S2/c1-17-13-15(26-12(20-13)9-27(2,24)25)22-21-14-10(7-16)8-19-23(14)11-5-3-4-6-18-11/h3-6,8,17H,9H2,1-2H3/b22-21+
InChIKeyGKBLOIHJOOBLBH-QURGRASLSA-N
XLogP2.60
TPSA138.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
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 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 135979397) is 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is CNc1nc(CS(C)(=O)=O)sc1/N=N/c1c(C#N)cnn1-c1ccccn1.
What is the InChIKey of 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The InChIKey is GKBLOIHJOOBLBH-QURGRASLSA-N. The full InChI is InChI=1S/C15H14N8O2S2/c1-17-13-15(26-12(20-13)9-27(2,24)25)22-21-14-10(7-16)8-19-23(14)11-5-3-4-6-18-11/h3-6,8,17H,9H2,1-2H3/b22-21+.
What are the key properties of 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 402.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[4-(methylamino)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 135979397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).