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

C19H17FN4O2S3 — CID 16941511

IUPAC2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
SMILESCS(=O)(=O)c1cccc2sc(N3CCN(c4nc5ccc(F)cc5s4)CC3)nc12
InChIInChI=1S/C19H17FN4O2S3/c1-29(25,26)16-4-2-3-14-17(16)22-19(27-14)24-9-7-23(8-10-24)18-21-13-6-5-12(20)11-15(13)28-18/h2-6,11H,7-10H2,1H3
InChIKeyPIYRNLBEGRJOCX-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.78
Rot. Bonds3

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

2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole (PubChem CID 16941511) has the molecular formula C19H17FN4O2S3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
PubChem CID16941511
Molecular FormulaC19H17FN4O2S3
Molecular Weight448.57 g/mol
Exact Mass448.05
IUPAC Name2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
SMILESCS(=O)(=O)c1cccc2sc(N3CCN(c4nc5ccc(F)cc5s4)CC3)nc12
InChIInChI=1S/C19H17FN4O2S3/c1-29(25,26)16-4-2-3-14-17(16)22-19(27-14)24-9-7-23(8-10-24)18-21-13-6-5-12(20)11-15(13)28-18/h2-6,11H,7-10H2,1H3
InChIKeyPIYRNLBEGRJOCX-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
6-fluoro-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083473
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16937573
S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949265

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole (CID 16941511) is 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole is CS(=O)(=O)c1cccc2sc(N3CCN(c4nc5ccc(F)cc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
The InChIKey is PIYRNLBEGRJOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S3/c1-29(25,26)16-4-2-3-14-17(16)22-19(27-14)24-9-7-23(8-10-24)18-21-13-6-5-12(20)11-15(13)28-18/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole?
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole has a molecular weight of 448.57 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 16941511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).