4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide

C33H24N6O2S — CID 46895662

About 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide

4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide (PubChem CID 46895662) has the molecular formula C33H24N6O2S and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide
• PubChem CID: 46895662
• Molecular Formula: C33H24N6O2S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide
• SMILES: COc1ccc(-c2cs/c(=N/NC(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)n2-c2ccccc2)cc1
• InChI: InChI=1S/C33H24N6O2S/c1-41-27-19-17-23(18-20-27)29-22-42-33(38(29)25-13-7-3-8-14-25)36-35-32(40)30-28(21-34)31(24-11-5-2-6-12-24)39(37-30)26-15-9-4-10-16-26/h2-20,22H,1H3,(H,35,40)/b36-33+
• InChIKey: ASMMYFDRHNNWGB-PKUSAGTQSA-N
• XLogP: 6.18
• TPSA: 97.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide?

The IUPAC name of 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide (CID 46895662) is 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide.

What is the SMILES notation for 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide?

The canonical SMILES for 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide is COc1ccc(-c2cs/c(=N/NC(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)n2-c2ccccc2)cc1.

What is the InChIKey of 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide?

The InChIKey is ASMMYFDRHNNWGB-PKUSAGTQSA-N. The full InChI is InChI=1S/C33H24N6O2S/c1-41-27-19-17-23(18-20-27)29-22-42-33(38(29)25-13-7-3-8-14-25)36-35-32(40)30-28(21-34)31(24-11-5-2-6-12-24)39(37-30)26-15-9-4-10-16-26/h2-20,22H,1H3,(H,35,40)/b36-33+.

What are the key properties of 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide?

4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(E)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 46895662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).