3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide

C33H24N8OS — CID 135908164

About 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide

3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 135908164) has the molecular formula C33H24N8OS and a molecular weight of 580.68 g/mol. Its IUPAC name is 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide
• PubChem CID: 135908164
• Molecular Formula: C33H24N8OS
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.18
• IUPAC Name: 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide
• SMILES: O=C(Nc1nc2ccccc2s1)c1c(Nc2ccccc2)n[nH]c1/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C33H24N8OS/c42-32(37-33-36-26-18-10-11-19-27(26)43-33)28-30(38-39-31(28)35-24-14-6-2-7-15-24)34-20-23-21-41(25-16-8-3-9-17-25)40-29(23)22-12-4-1-5-13-22/h1-21H,(H2,35,38,39)(H,36,37,42)/b34-20-
• InChIKey: HZASJPPFUWLGNB-GXBUFBABSA-N
• XLogP: 7.62
• TPSA: 112.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 135908164) is 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide is O=C(Nc1nc2ccccc2s1)c1c(Nc2ccccc2)n[nH]c1/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide?

The InChIKey is HZASJPPFUWLGNB-GXBUFBABSA-N. The full InChI is InChI=1S/C33H24N8OS/c42-32(37-33-36-26-18-10-11-19-27(26)43-33)28-30(38-39-31(28)35-24-14-6-2-7-15-24)34-20-23-21-41(25-16-8-3-9-17-25)40-29(23)22-12-4-1-5-13-22/h1-21H,(H2,35,38,39)(H,36,37,42)/b34-20-.

What are the key properties of 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide?

3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 580.68 g/mol, XLogP of 7.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-N-(1,3-benzothiazol-2-yl)-5-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 135908164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).