4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole

C19H20FN3S — CID 121081618

IUPAC4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCN(c4ccccc4F)CC3)nc12
InChIInChI=1S/C19H20FN3S/c1-2-14-6-5-9-17-18(14)21-19(24-17)23-12-10-22(11-13-23)16-8-4-3-7-15(16)20/h3-9H,2,10-13H2,1H3
InChIKeyNMBWBZAVUZGKSD-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.32
Rot. Bonds3

About 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole

4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 121081618) has the molecular formula C19H20FN3S and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID121081618
Molecular FormulaC19H20FN3S
Molecular Weight341.45 g/mol
Exact Mass341.14
IUPAC Name4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCN(c4ccccc4F)CC3)nc12
InChIInChI=1S/C19H20FN3S/c1-2-14-6-5-9-17-18(14)21-19(24-17)23-12-10-22(11-13-23)16-8-4-3-7-15(16)20/h3-9H,2,10-13H2,1H3
InChIKeyNMBWBZAVUZGKSD-UHFFFAOYSA-N
XLogP4.32
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
2-(4-benzylpiperazin-1-yl)-4-ethyl-1,3-benzothiazole
CID 90601926
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
CID 16941475
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
2-[4-(2-fluorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081717
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 163348320
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7539304
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539301
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
CID 41116042
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 7292611

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole (CID 121081618) is 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole is CCc1cccc2sc(N3CCN(c4ccccc4F)CC3)nc12.
What is the InChIKey of 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is NMBWBZAVUZGKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S/c1-2-14-6-5-9-17-18(14)21-19(24-17)23-12-10-22(11-13-23)16-8-4-3-7-15(16)20/h3-9H,2,10-13H2,1H3.
What are the key properties of 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 341.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 121081618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).