6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole

C16H17N3O2S4 — CID 16938008

IUPAC6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
SMILESCSc1ccc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIInChI=1S/C16H17N3O2S4/c1-22-12-4-5-13-14(11-12)24-16(17-13)18-6-8-19(9-7-18)25(20,21)15-3-2-10-23-15/h2-5,10-11H,6-9H2,1H3
InChIKeyMVRYNMNPYUFHKE-UHFFFAOYSA-N
MW411.60 g/mol
LogP3.59
Rot. Bonds4

About 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole

6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 16938008) has the molecular formula C16H17N3O2S4 and a molecular weight of 411.60 g/mol. Its IUPAC name is 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID16938008
Molecular FormulaC16H17N3O2S4
Molecular Weight411.60 g/mol
Exact Mass411.02
IUPAC Name6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
SMILESCSc1ccc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIInChI=1S/C16H17N3O2S4/c1-22-12-4-5-13-14(11-12)24-16(17-13)18-6-8-19(9-7-18)25(20,21)15-3-2-10-23-15/h2-5,10-11H,6-9H2,1H3
InChIKeyMVRYNMNPYUFHKE-UHFFFAOYSA-N
XLogP3.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16937994
(3-fluorophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702667
(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320151
(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319983
[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 25320219
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
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
2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893504
2-thiophen-2-yl-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3,4-thiadiazole
CID 108780934
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 90606924
2-methyl-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1H-benzimidazole
CID 110643444

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole (CID 16938008) is 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole is CSc1ccc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1.
What is the InChIKey of 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is MVRYNMNPYUFHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S4/c1-22-12-4-5-13-14(11-12)24-16(17-13)18-6-8-19(9-7-18)25(20,21)15-3-2-10-23-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 411.60 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 16938008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).