2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole

C23H17FN6S2 — CID 20898411

About 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 20898411) has the molecular formula C23H17FN6S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
• PubChem CID: 20898411
• Molecular Formula: C23H17FN6S2
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.09
• IUPAC Name: 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
• SMILES: Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12
• InChI: InChI=1S/C23H17FN6S2/c1-13-14(2)30(16-9-7-15(24)8-10-16)21-20(13)22-27-19(28-29(22)12-25-21)11-31-23-26-17-5-3-4-6-18(17)32-23/h3-10,12H,11H2,1-2H3
• InChIKey: CNIRQIFIOYJIPM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 60.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?

The IUPAC name of 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 20898411) is 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?

The canonical SMILES for 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole is Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12.

What is the InChIKey of 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?

The InChIKey is CNIRQIFIOYJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6S2/c1-13-14(2)30(16-9-7-15(24)8-10-16)21-20(13)22-27-19(28-29(22)12-25-21)11-31-23-26-17-5-3-4-6-18(17)32-23/h3-10,12H,11H2,1-2H3.

What are the key properties of 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole?

2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 460.56 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 20898411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).