(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C20H19ClFN3O2S — CID 43982462

IUPAC(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)nc12
InChIInChI=1S/C20H19ClFN3O2S/c1-2-27-15-7-4-8-16-18(15)23-20(28-16)25-11-9-24(10-12-25)19(26)17-13(21)5-3-6-14(17)22/h3-8H,2,9-12H2,1H3
InChIKeyZUSDEYBKWSXDGV-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.45
Rot. Bonds4

About (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43982462) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43982462
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)nc12
InChIInChI=1S/C20H19ClFN3O2S/c1-2-27-15-7-4-8-16-18(15)23-20(28-16)25-11-9-24(10-12-25)19(26)17-13(21)5-3-6-14(17)22/h3-8H,2,9-12H2,1H3
InChIKeyZUSDEYBKWSXDGV-UHFFFAOYSA-N
XLogP4.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 43982501
(2-chloro-6-fluorophenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982384
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
(2-ethoxynaphthalen-1-yl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982544
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116240
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43982462) is (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCOc1cccc2sc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)nc12.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ZUSDEYBKWSXDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-2-27-15-7-4-8-16-18(15)23-20(28-16)25-11-9-24(10-12-25)19(26)17-13(21)5-3-6-14(17)22/h3-8H,2,9-12H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 419.91 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43982462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).