4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one

C15H16N4OS4 — CID 164620134

IUPAC4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one
SMILESO=c1ssnc1N1CCN(CCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C15H16N4OS4/c20-14-13(17-24-23-14)19-7-5-18(6-8-19)9-10-21-15-16-11-3-1-2-4-12(11)22-15/h1-4H,5-10H2
InChIKeyQTCSGEGZFJRDRM-UHFFFAOYSA-N
MW396.59 g/mol
LogP3.09
Rot. Bonds5

About 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one

4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one (PubChem CID 164620134) has the molecular formula C15H16N4OS4 and a molecular weight of 396.59 g/mol. Its IUPAC name is 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one.

Molecular Properties

Compound Name4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one
PubChem CID164620134
Molecular FormulaC15H16N4OS4
Molecular Weight396.59 g/mol
Exact Mass396.02
IUPAC Name4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one
SMILESO=c1ssnc1N1CCN(CCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C15H16N4OS4/c20-14-13(17-24-23-14)19-7-5-18(6-8-19)9-10-21-15-16-11-3-1-2-4-12(11)22-15/h1-4H,5-10H2
InChIKeyQTCSGEGZFJRDRM-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
CID 24949690
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 4212167
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78378511
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one?
The IUPAC name of 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one (CID 164620134) is 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one.
What is the SMILES notation for 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one?
The canonical SMILES for 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one is O=c1ssnc1N1CCN(CCSc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one?
The InChIKey is QTCSGEGZFJRDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS4/c20-14-13(17-24-23-14)19-7-5-18(6-8-19)9-10-21-15-16-11-3-1-2-4-12(11)22-15/h1-4H,5-10H2.
What are the key properties of 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one?
4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one has a molecular weight of 396.59 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one is sourced from PubChem (CID 164620134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).