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

C19H16F2N4O2S3 — CID 16941693

IUPAC4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)sc2c1
InChIInChI=1S/C19H16F2N4O2S3/c1-30(26,27)12-2-3-14-15(10-12)28-18(22-14)24-4-6-25(7-5-24)19-23-17-13(21)8-11(20)9-16(17)29-19/h2-3,8-10H,4-7H2,1H3
InChIKeyJKGGONAKGYBJPY-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.91
Rot. Bonds3

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

4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941693) has the molecular formula C19H16F2N4O2S3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941693
Molecular FormulaC19H16F2N4O2S3
Molecular Weight466.56 g/mol
Exact Mass466.04
IUPAC Name4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)sc2c1
InChIInChI=1S/C19H16F2N4O2S3/c1-30(26,27)12-2-3-14-15(10-12)28-18(22-14)24-4-6-25(7-5-24)19-23-17-13(21)8-11(20)9-16(17)29-19/h2-3,8-10H,4-7H2,1H3
InChIKeyJKGGONAKGYBJPY-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941666
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18589713
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
CID 16941511
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121081825
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121083710
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16937573
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 16938235
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 25320465

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941693) is 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is CS(=O)(=O)c1ccc2nc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)sc2c1.
What is the InChIKey of 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is JKGGONAKGYBJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S3/c1-30(26,27)12-2-3-14-15(10-12)28-18(22-14)24-4-6-25(7-5-24)19-23-17-13(21)8-11(20)9-16(17)29-19/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 466.56 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).