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

C20H20N4O2S4 — CID 16941483

IUPAC4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCSc1cccc2sc(N3CCN(c4nc5c(S(C)(=O)=O)cccc5s4)CC3)nc12
InChIInChI=1S/C20H20N4O2S4/c1-27-13-5-3-6-14-17(13)21-19(28-14)23-9-11-24(12-10-23)20-22-18-15(29-20)7-4-8-16(18)30(2,25)26/h3-8H,9-12H2,1-2H3
InChIKeyYAXHNHOBKJTCBV-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.36
Rot. Bonds4

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

4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941483) has the molecular formula C20H20N4O2S4 and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941483
Molecular FormulaC20H20N4O2S4
Molecular Weight476.67 g/mol
Exact Mass476.05
IUPAC Name4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCSc1cccc2sc(N3CCN(c4nc5c(S(C)(=O)=O)cccc5s4)CC3)nc12
InChIInChI=1S/C20H20N4O2S4/c1-27-13-5-3-6-14-17(13)21-19(28-14)23-9-11-24(12-10-23)20-22-18-15(29-20)7-4-8-16(18)30(2,25)26/h3-8H,9-12H2,1-2H3
InChIKeyYAXHNHOBKJTCBV-UHFFFAOYSA-N
XLogP4.36
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
CID 16941511
4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941501
S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949265
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole
CID 121081796
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 154883454
2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 155975498
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16879946
4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941483) is 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is CSc1cccc2sc(N3CCN(c4nc5c(S(C)(=O)=O)cccc5s4)CC3)nc12.
What is the InChIKey of 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is YAXHNHOBKJTCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S4/c1-27-13-5-3-6-14-17(13)21-19(28-14)23-9-11-24(12-10-23)20-22-18-15(29-20)7-4-8-16(18)30(2,25)26/h3-8H,9-12H2,1-2H3.
What are the key properties of 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 476.67 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).