S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate

C16H19N3O4S3 — CID 16949265

IUPACS-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1
InChIInChI=1S/C16H19N3O4S3/c1-11(20)24-10-14(21)18-6-8-19(9-7-18)16-17-15-12(25-16)4-3-5-13(15)26(2,22)23/h3-5H,6-10H2,1-2H3
InChIKeyCDNMIEBXELMKIW-UHFFFAOYSA-N
MW413.55 g/mol
LogP1.63
Rot. Bonds4

About S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate

S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate (PubChem CID 16949265) has the molecular formula C16H19N3O4S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
PubChem CID16949265
Molecular FormulaC16H19N3O4S3
Molecular Weight413.55 g/mol
Exact Mass413.05
IUPAC NameS-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1
InChIInChI=1S/C16H19N3O4S3/c1-11(20)24-10-14(21)18-6-8-19(9-7-18)16-17-15-12(25-16)4-3-5-13(15)26(2,22)23/h3-5H,6-10H2,1-2H3
InChIKeyCDNMIEBXELMKIW-UHFFFAOYSA-N
XLogP1.63
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947
2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16911585
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16879946
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
CID 16941511
[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354836
1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 154883454
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16829054
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115912
2-(4-chlorophenyl)sulfanyl-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116390

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate (CID 16949265) is S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1.
What is the InChIKey of S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate?
The InChIKey is CDNMIEBXELMKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S3/c1-11(20)24-10-14(21)18-6-8-19(9-7-18)16-17-15-12(25-16)4-3-5-13(15)26(2,22)23/h3-5H,6-10H2,1-2H3.
What are the key properties of S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate?
S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate has a molecular weight of 413.55 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).