2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole

C16H16ClN3O4S4 — CID 16938235

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2c1
InChIInChI=1S/C16H16ClN3O4S4/c1-27(21,22)11-2-3-12-13(10-11)25-16(18-12)19-6-8-20(9-7-19)28(23,24)15-5-4-14(17)26-15/h2-5,10H,6-9H2,1H3
InChIKeyFKPWRMUQBXFNRK-UHFFFAOYSA-N
MW478.04 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole (PubChem CID 16938235) has the molecular formula C16H16ClN3O4S4 and a molecular weight of 478.04 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
PubChem CID16938235
Molecular FormulaC16H16ClN3O4S4
Molecular Weight478.04 g/mol
Exact Mass476.97
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2c1
InChIInChI=1S/C16H16ClN3O4S4/c1-27(21,22)11-2-3-12-13(10-11)25-16(18-12)19-6-8-20(9-7-19)28(23,24)15-5-4-14(17)26-15/h2-5,10H,6-9H2,1H3
InChIKeyFKPWRMUQBXFNRK-UHFFFAOYSA-N
XLogP2.93
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16937573
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121081825
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121083710
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
N-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108783259
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole (CID 16938235) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole is CS(=O)(=O)c1ccc2nc(N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2c1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The InChIKey is FKPWRMUQBXFNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S4/c1-27(21,22)11-2-3-12-13(10-11)25-16(18-12)19-6-8-20(9-7-19)28(23,24)15-5-4-14(17)26-15/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole has a molecular weight of 478.04 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 16938235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).