1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol

C34H25FN4O2S — CID 155568200

About 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol

1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol (PubChem CID 155568200) has the molecular formula C34H25FN4O2S and a molecular weight of 572.67 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol
• PubChem CID: 155568200
• Molecular Formula: C34H25FN4O2S
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.17
• IUPAC Name: 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol
• SMILES: COc1ccc2nc(NC(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c3c(O)ccc4ccccc34)sc2c1
• InChI: InChI=1S/C34H25FN4O2S/c1-41-25-16-17-28-30(19-25)42-34(36-28)37-33(31-26-10-6-5-7-21(26)13-18-29(31)40)27-20-39(24-8-3-2-4-9-24)38-32(27)22-11-14-23(35)15-12-22/h2-20,33,40H,1H3,(H,36,37)
• InChIKey: PXTHCDZYUWETPZ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol?

The IUPAC name of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol (CID 155568200) is 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol.

What is the SMILES notation for 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol?

The canonical SMILES for 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol is COc1ccc2nc(NC(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c3c(O)ccc4ccccc34)sc2c1.

What is the InChIKey of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol?

The InChIKey is PXTHCDZYUWETPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN4O2S/c1-41-25-16-17-28-30(19-25)42-34(36-28)37-33(31-26-10-6-5-7-21(26)13-18-29(31)40)27-20-39(24-8-3-2-4-9-24)38-32(27)22-11-14-23(35)15-12-22/h2-20,33,40H,1H3,(H,36,37).

What are the key properties of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol?

1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol has a molecular weight of 572.67 g/mol, XLogP of 8.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol is sourced from PubChem (CID 155568200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).