[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane

C28H24FN5OS2 — CID 177000705

About [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane

[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane (PubChem CID 177000705) has the molecular formula C28H24FN5OS2 and a molecular weight of 529.67 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane
• PubChem CID: 177000705
• Molecular Formula: C28H24FN5OS2
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.14
• IUPAC Name: [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane
• SMILES: Cc1nc2cc(S(C)(=O)=Nc3nc(C(C)C)c(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)ccc2s1
• InChI: InChI=1S/C28H24FN5OS2/c1-15(2)27-26(17-5-7-19(29)8-6-17)21-11-18-14-30-33-23(18)13-22(21)28(32-27)34-37(4,35)20-9-10-25-24(12-20)31-16(3)36-25/h5-15H,1-4H3,(H,30,33)
• InChIKey: IWSAUPIKRJMFLY-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane?

The IUPAC name of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane (CID 177000705) is [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane.

What is the SMILES notation for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane?

The canonical SMILES for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane is Cc1nc2cc(S(C)(=O)=Nc3nc(C(C)C)c(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)ccc2s1.

What is the InChIKey of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane?

The InChIKey is IWSAUPIKRJMFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5OS2/c1-15(2)27-26(17-5-7-19(29)8-6-17)21-11-18-14-30-33-23(18)13-22(21)28(32-27)34-37(4,35)20-9-10-25-24(12-20)31-16(3)36-25/h5-15H,1-4H3,(H,30,33).

What are the key properties of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane?

[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane has a molecular weight of 529.67 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane is sourced from PubChem (CID 177000705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).