2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone

C20H18ClF2N3O2S — CID 140901304

About 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 140901304) has the molecular formula C20H18ClF2N3O2S and a molecular weight of 437.90 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 140901304
• Molecular Formula: C20H18ClF2N3O2S
• Molecular Weight: 437.90 g/mol
• Exact Mass: 437.08
• IUPAC Name: 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)C(F)(F)c2ccc(Oc3nc4ccc(Cl)cc4s3)cc2)CC1
• InChI: InChI=1S/C20H18ClF2N3O2S/c1-25-8-10-26(11-9-25)18(27)20(22,23)13-2-5-15(6-3-13)28-19-24-16-7-4-14(21)12-17(16)29-19/h2-7,12H,8-11H2,1H3
• InChIKey: SZJUHDOGPPTQTG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.90
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone (CID 140901304) is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C(F)(F)c2ccc(Oc3nc4ccc(Cl)cc4s3)cc2)CC1.

What is the InChIKey of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is SZJUHDOGPPTQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2S/c1-25-8-10-26(11-9-25)18(27)20(22,23)13-2-5-15(6-3-13)28-19-24-16-7-4-14(21)12-17(16)29-19/h2-7,12H,8-11H2,1H3.

What are the key properties of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone?

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 437.90 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 140901304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).