2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole

C20H18F2N4O2S2 — CID 16941739

IUPAC2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)nc12
InChIInChI=1S/C20H18F2N4O2S2/c1-27-13-3-4-14(28-2)18-17(13)24-20(30-18)26-7-5-25(6-8-26)19-23-16-12(22)9-11(21)10-15(16)29-19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYHKVOIZECNOFNJ-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.53
Rot. Bonds4

About 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole

2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole (PubChem CID 16941739) has the molecular formula C20H18F2N4O2S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
PubChem CID16941739
Molecular FormulaC20H18F2N4O2S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Name2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)nc12
InChIInChI=1S/C20H18F2N4O2S2/c1-27-13-3-4-14(28-2)18-17(13)24-20(30-18)26-7-5-25(6-8-26)19-23-16-12(22)9-11(21)10-15(16)29-19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYHKVOIZECNOFNJ-UHFFFAOYSA-N
XLogP4.53
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-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

Related Compounds

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 16848847
2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
2-[4-(2-fluorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081717
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941666
2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941737
7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
CID 121083673
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 90601970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole (CID 16941739) is 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole is COc1ccc(OC)c2sc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The InChIKey is YHKVOIZECNOFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S2/c1-27-13-3-4-14(28-2)18-17(13)24-20(30-18)26-7-5-25(6-8-26)19-23-16-12(22)9-11(21)10-15(16)29-19/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole has a molecular weight of 448.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole is sourced from PubChem (CID 16941739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).