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

C20H19F2N3O2S — CID 135312445

IUPAC2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Oc3nc4ccc(F)cc4s3)cc2F)CC1
InChIInChI=1S/C20H19F2N3O2S/c1-24-6-8-25(9-7-24)19(26)10-13-2-4-15(12-16(13)22)27-20-23-17-5-3-14(21)11-18(17)28-20/h2-5,11-12H,6-10H2,1H3
InChIKeyNSPQZBRKBHQSQC-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.68
Rot. Bonds4

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

2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 135312445) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID135312445
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Oc3nc4ccc(F)cc4s3)cc2F)CC1
InChIInChI=1S/C20H19F2N3O2S/c1-24-6-8-25(9-7-24)19(26)10-13-2-4-15(12-16(13)22)27-20-23-17-5-3-14(21)11-18(17)28-20/h2-5,11-12H,6-10H2,1H3
InChIKeyNSPQZBRKBHQSQC-UHFFFAOYSA-N
XLogP3.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 135312445) is 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc(Oc3nc4ccc(F)cc4s3)cc2F)CC1.
What is the InChIKey of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NSPQZBRKBHQSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-24-6-8-25(9-7-24)19(26)10-13-2-4-15(12-16(13)22)27-20-23-17-5-3-14(21)11-18(17)28-20/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 403.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135312445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).