2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole

C20H18F2N4S2 — CID 16941476

IUPAC2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)nc12
InChIInChI=1S/C20H18F2N4S2/c1-2-12-4-3-5-15-17(12)23-19(27-15)25-6-8-26(9-7-25)20-24-18-14(22)10-13(21)11-16(18)28-20/h3-5,10-11H,2,6-9H2,1H3
InChIKeyBDDSZQHQMOMZIC-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.07
Rot. Bonds3

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

2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole (PubChem CID 16941476) has the molecular formula C20H18F2N4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
PubChem CID16941476
Molecular FormulaC20H18F2N4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)nc12
InChIInChI=1S/C20H18F2N4S2/c1-2-12-4-3-5-15-17(12)23-19(27-15)25-6-8-26(9-7-25)20-24-18-14(22)10-13(21)11-16(18)28-20/h3-5,10-11H,2,6-9H2,1H3
InChIKeyBDDSZQHQMOMZIC-UHFFFAOYSA-N
XLogP5.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081618
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
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 44897097
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 16941739
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 155799244
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 43982569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole (CID 16941476) is 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole is CCc1cccc2sc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
The InChIKey is BDDSZQHQMOMZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4S2/c1-2-12-4-3-5-15-17(12)23-19(27-15)25-6-8-26(9-7-25)20-24-18-14(22)10-13(21)11-16(18)28-20/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole has a molecular weight of 416.52 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole is sourced from PubChem (CID 16941476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).