3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

C36H23N13S3 — CID 59207512

IUPAC3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCCNc1nc(N(c2nc3ccccc3s2)c2nc3ccccc3s2)nc(-c2nc3ccccc3s2)c1/N=N/c1nn(-c2ccccn2)cc1C#N
InChIInChI=1S/C36H23N13S3/c1-2-38-32-29(45-46-31-21(19-37)20-48(47-31)28-17-9-10-18-39-28)30(33-40-22-11-3-6-14-25(22)50-33)43-34(44-32)49(35-41-23-12-4-7-15-26(23)51-35)36-42-24-13-5-8-16-27(24)52-36/h3-18,20H,2H2,1H3,(H,38,43,44)/b46-45+
InChIKeyRUBCOVPSOIMCCA-XVIFHXHVSA-N
MW733.87 g/mol
LogP9.74
Rot. Bonds9

About 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 59207512) has the molecular formula C36H23N13S3 and a molecular weight of 733.87 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
PubChem CID59207512
Molecular FormulaC36H23N13S3
Molecular Weight733.87 g/mol
Exact Mass733.14
IUPAC Name3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCCNc1nc(N(c2nc3ccccc3s2)c2nc3ccccc3s2)nc(-c2nc3ccccc3s2)c1/N=N/c1nn(-c2ccccn2)cc1C#N
InChIInChI=1S/C36H23N13S3/c1-2-38-32-29(45-46-31-21(19-37)20-48(47-31)28-17-9-10-18-39-28)30(33-40-22-11-3-6-14-25(22)50-33)43-34(44-32)49(35-41-23-12-4-7-15-26(23)51-35)36-42-24-13-5-8-16-27(24)52-36/h3-18,20H,2H2,1H3,(H,38,43,44)/b46-45+
InChIKeyRUBCOVPSOIMCCA-XVIFHXHVSA-N
XLogP9.74
TPSA158.94 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 59207512) is 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is CCNc1nc(N(c2nc3ccccc3s2)c2nc3ccccc3s2)nc(-c2nc3ccccc3s2)c1/N=N/c1nn(-c2ccccn2)cc1C#N.
What is the InChIKey of 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The InChIKey is RUBCOVPSOIMCCA-XVIFHXHVSA-N. The full InChI is InChI=1S/C36H23N13S3/c1-2-38-32-29(45-46-31-21(19-37)20-48(47-31)28-17-9-10-18-39-28)30(33-40-22-11-3-6-14-25(22)50-33)43-34(44-32)49(35-41-23-12-4-7-15-26(23)51-35)36-42-24-13-5-8-16-27(24)52-36/h3-18,20H,2H2,1H3,(H,38,43,44)/b46-45+.
What are the key properties of 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 733.87 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzothiazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)amino]-6-(ethylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 59207512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).