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

C33H22ClFN4OS — CID 155562856

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

1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol (PubChem CID 155562856) has the molecular formula C33H22ClFN4OS and a molecular weight of 577.08 g/mol. Its IUPAC name is 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
• PubChem CID: 155562856
• Molecular Formula: C33H22ClFN4OS
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.12
• IUPAC Name: 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
• SMILES: Oc1ccc2ccccc2c1C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C33H22ClFN4OS/c34-22-13-16-27-29(18-22)41-33(36-27)37-32(30-25-9-5-4-6-20(25)12-17-28(30)40)26-19-39(24-7-2-1-3-8-24)38-31(26)21-10-14-23(35)15-11-21/h1-19,32,40H,(H,36,37)
• InChIKey: CXSOWFPBAYDJHF-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 62.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol (CID 155562856) is 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol.

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

The canonical SMILES for 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.

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

The InChIKey is CXSOWFPBAYDJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClFN4OS/c34-22-13-16-27-29(18-22)41-33(36-27)37-32(30-25-9-5-4-6-20(25)12-17-28(30)40)26-19-39(24-7-2-1-3-8-24)38-31(26)21-10-14-23(35)15-11-21/h1-19,32,40H,(H,36,37).

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

1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol has a molecular weight of 577.08 g/mol, XLogP of 9.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 155562856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).