2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole

C20H19FN4OS2 — CID 16941572

IUPAC2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
SMILESCCOc1ccc2nc(N3CCN(c4nc5ccc(F)cc5s4)CC3)sc2c1
InChIInChI=1S/C20H19FN4OS2/c1-2-26-14-4-6-16-18(12-14)28-20(23-16)25-9-7-24(8-10-25)19-22-15-5-3-13(21)11-17(15)27-19/h3-6,11-12H,2,7-10H2,1H3
InChIKeyWXHDPKFQUXFXKA-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.77
Rot. Bonds4

About 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole

2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole (PubChem CID 16941572) has the molecular formula C20H19FN4OS2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
PubChem CID16941572
Molecular FormulaC20H19FN4OS2
Molecular Weight414.53 g/mol
Exact Mass414.10
IUPAC Name2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
SMILESCCOc1ccc2nc(N3CCN(c4nc5ccc(F)cc5s4)CC3)sc2c1
InChIInChI=1S/C20H19FN4OS2/c1-2-26-14-4-6-16-18(12-14)28-20(23-16)25-9-7-24(8-10-25)19-22-15-5-3-13(21)11-17(15)27-19/h3-6,11-12H,2,7-10H2,1H3
InChIKeyWXHDPKFQUXFXKA-UHFFFAOYSA-N
XLogP4.77
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597374
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol
CID 142660167
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole
CID 90601905
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 6625002
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7539057
6-fluoro-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083473
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
4-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 146145584

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole (CID 16941572) is 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole is CCOc1ccc2nc(N3CCN(c4nc5ccc(F)cc5s4)CC3)sc2c1.
What is the InChIKey of 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
The InChIKey is WXHDPKFQUXFXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS2/c1-2-26-14-4-6-16-18(12-14)28-20(23-16)25-9-7-24(8-10-25)19-22-15-5-3-13(21)11-17(15)27-19/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole has a molecular weight of 414.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 16941572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).