1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile

C42H36N10S2 — CID 21052242

About 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile

1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile (PubChem CID 21052242) has the molecular formula C42H36N10S2 and a molecular weight of 744.95 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
• PubChem CID: 21052242
• Molecular Formula: C42H36N10S2
• Molecular Weight: 744.95 g/mol
• Exact Mass: 744.26
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
• SMILES: Cc1ccccc1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2C)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C42H36N10S2/c1-25-15-7-9-17-29(25)44-38-36(48-49-39-28(24-43)37(42(4,5)6)50-52(39)41-46-31-19-11-14-22-34(31)54-41)27(3)23-35(47-38)51(32-20-12-8-16-26(32)2)40-45-30-18-10-13-21-33(30)53-40/h7-23H,1-6H3,(H,44,47)/b49-48+
• InChIKey: ISMKKVYCBMXJQU-DSIMXMMZSA-N
• XLogP: 12.21
• TPSA: 120.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.95
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile (CID 21052242) is 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile is Cc1ccccc1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2C)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?

The InChIKey is ISMKKVYCBMXJQU-DSIMXMMZSA-N. The full InChI is InChI=1S/C42H36N10S2/c1-25-15-7-9-17-29(25)44-38-36(48-49-39-28(24-43)37(42(4,5)6)50-52(39)41-46-31-19-11-14-22-34(31)54-41)27(3)23-35(47-38)51(32-20-12-8-16-26(32)2)40-45-30-18-10-13-21-33(30)53-40/h7-23H,1-6H3,(H,44,47)/b49-48+.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?

1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile has a molecular weight of 744.95 g/mol, XLogP of 12.21, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile is sourced from PubChem (CID 21052242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).