5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole

C28H29ClFN3O2S — CID 167075241

About 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole

5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole (PubChem CID 167075241) has the molecular formula C28H29ClFN3O2S and a molecular weight of 526.08 g/mol. Its IUPAC name is 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole.

Molecular Properties

• Compound Name: 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole
• PubChem CID: 167075241
• Molecular Formula: C28H29ClFN3O2S
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.17
• IUPAC Name: 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole
• SMILES: C=C(OC(C)(C)C)N1CCN(c2snc3c(F)c(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C28H29ClFN3O2S/c1-17(35-28(2,3)4)32-10-12-33(13-11-32)27-22-16-23(29)24(25(30)26(22)31-36-27)21-15-19(34-5)14-18-8-6-7-9-20(18)21/h6-9,14-16H,1,10-13H2,2-5H3
• InChIKey: GXDYJCZGAPTRFS-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 37.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole?

The IUPAC name of 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole (CID 167075241) is 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole.

What is the SMILES notation for 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole?

The canonical SMILES for 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole is C=C(OC(C)(C)C)N1CCN(c2snc3c(F)c(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole?

The InChIKey is GXDYJCZGAPTRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2S/c1-17(35-28(2,3)4)32-10-12-33(13-11-32)27-22-16-23(29)24(25(30)26(22)31-36-27)21-15-19(34-5)14-18-8-6-7-9-20(18)21/h6-9,14-16H,1,10-13H2,2-5H3.

What are the key properties of 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole?

5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole has a molecular weight of 526.08 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole is sourced from PubChem (CID 167075241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).