1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone

C20H19ClFN3OS — CID 46212936

IUPAC1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)CC1
InChIInChI=1S/C20H19ClFN3OS/c1-13(26)25-7-5-24(6-8-25)11-15-10-17-20(23-12-27-17)18(19(15)22)14-3-2-4-16(21)9-14/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyAWLLLAKTUIBNML-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.42
Rot. Bonds3

About 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 46212936) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone
PubChem CID46212936
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)CC1
InChIInChI=1S/C20H19ClFN3OS/c1-13(26)25-7-5-24(6-8-25)11-15-10-17-20(23-12-27-17)18(19(15)22)14-3-2-4-16(21)9-14/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyAWLLLAKTUIBNML-UHFFFAOYSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone (CID 46212936) is 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)CC1.
What is the InChIKey of 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is AWLLLAKTUIBNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-13(26)25-7-5-24(6-8-25)11-15-10-17-20(23-12-27-17)18(19(15)22)14-3-2-4-16(21)9-14/h2-4,9-10,12H,5-8,11H2,1H3.
What are the key properties of 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 403.91 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46212936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).