3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

C12H16N2O2S6 — CID 134817414

IUPAC3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESO=C(CCSSCCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C12H16N2O2S6/c15-9(13-3-7-19-11(13)17)1-5-21-22-6-2-10(16)14-4-8-20-12(14)18/h1-8H2
InChIKeyYLWLEZCKUTYMGX-UHFFFAOYSA-N
MW412.67 g/mol
LogP2.87
Rot. Bonds7

About 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 134817414) has the molecular formula C12H16N2O2S6 and a molecular weight of 412.67 g/mol. Its IUPAC name is 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
PubChem CID134817414
Molecular FormulaC12H16N2O2S6
Molecular Weight412.67 g/mol
Exact Mass411.95
IUPAC Name3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESO=C(CCSSCCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C12H16N2O2S6/c15-9(13-3-7-19-11(13)17)1-5-21-22-6-2-10(16)14-4-8-20-12(14)18/h1-8H2
InChIKeyYLWLEZCKUTYMGX-UHFFFAOYSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 575232
Bas 00531484
CID 262963
2-Thiazolidinethione, 3,3'-(1,6-dioxo-1,6-hexanediyl)bis-
CID 4866772
3,3'-Butylenebis-rhodanine
CID 15354681
1-(2-Oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate
CID 102442174
5-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139237266
3-Butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139237267
5-(4-Oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 165112005
1,5-Bis(2-sulfanylidene-1,3-thiazolidin-3-yl)pentane-1,5-dione
CID 15499832
4-Thiazolidinone, 3,3'-(1,10-decanediyl)bis[2-thioxo-
CID 14365445

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (CID 134817414) is 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is O=C(CCSSCCC(=O)N1CCSC1=S)N1CCSC1=S.
What is the InChIKey of 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is YLWLEZCKUTYMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S6/c15-9(13-3-7-19-11(13)17)1-5-21-22-6-2-10(16)14-4-8-20-12(14)18/h1-8H2.
What are the key properties of 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 412.67 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-(2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]disulfanyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 134817414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).