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

C17H15BrFN3S — CID 121083485

IUPAC6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccc(N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C17H15BrFN3S/c18-12-1-6-15-16(11-12)23-17(20-15)22-9-7-21(8-10-22)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2
InChIKeyHGXSGHPNYPIZNF-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.52
Rot. Bonds2

About 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole

6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 121083485) has the molecular formula C17H15BrFN3S and a molecular weight of 392.30 g/mol. Its IUPAC name is 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID121083485
Molecular FormulaC17H15BrFN3S
Molecular Weight392.30 g/mol
Exact Mass391.02
IUPAC Name6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccc(N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C17H15BrFN3S/c18-12-1-6-15-16(11-12)23-17(20-15)22-9-7-21(8-10-22)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2
InChIKeyHGXSGHPNYPIZNF-UHFFFAOYSA-N
XLogP4.52
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941666
6-bromo-2-piperazin-1-yl-1,3-benzothiazole
CID 42281675
1-(6-bromo-1,3-benzothiazol-2-yl)azetidin-3-ol
CID 66906067
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941442
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole
CID 16941669
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587315
[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435612
6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole
CID 155981269
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole (CID 121083485) is 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole is Fc1ccc(N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.
What is the InChIKey of 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is HGXSGHPNYPIZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3S/c18-12-1-6-15-16(11-12)23-17(20-15)22-9-7-21(8-10-22)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2.
What are the key properties of 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole?
6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 392.30 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 121083485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).