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

C18H13BrF2N4S2 — CID 16941666

IUPAC2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)sc2c1
InChIInChI=1S/C18H13BrF2N4S2/c19-10-1-2-13-14(7-10)26-17(22-13)24-3-5-25(6-4-24)18-23-16-12(21)8-11(20)9-15(16)27-18/h1-2,7-9H,3-6H2
InChIKeyNHXIGDNUVBPLSU-UHFFFAOYSA-N
MW467.36 g/mol
LogP5.27
Rot. Bonds2

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

2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole (PubChem CID 16941666) has the molecular formula C18H13BrF2N4S2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
PubChem CID16941666
Molecular FormulaC18H13BrF2N4S2
Molecular Weight467.36 g/mol
Exact Mass465.97
IUPAC Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)sc2c1
InChIInChI=1S/C18H13BrF2N4S2/c19-10-1-2-13-14(7-10)26-17(22-13)24-3-5-25(6-4-24)18-23-16-12(21)8-11(20)9-15(16)27-18/h1-2,7-9H,3-6H2
InChIKeyNHXIGDNUVBPLSU-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole (CID 16941666) is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole is Fc1cc(F)c2nc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)sc2c1.
What is the InChIKey of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
The InChIKey is NHXIGDNUVBPLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N4S2/c19-10-1-2-13-14(7-10)26-17(22-13)24-3-5-25(6-4-24)18-23-16-12(21)8-11(20)9-15(16)27-18/h1-2,7-9H,3-6H2.
What are the key properties of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole?
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole has a molecular weight of 467.36 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole is sourced from PubChem (CID 16941666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).