3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one

C10H12N2O2S4 — CID 10313955

IUPAC3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1SCC(=S)N1CCCCN1C(=O)SCC1=S
InChIInChI=1S/C10H12N2O2S4/c13-9-11(7(15)5-17-9)3-1-2-4-12-8(16)6-18-10(12)14/h1-6H2
InChIKeyWITUVOITZVSKSQ-UHFFFAOYSA-N
MW320.49 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one

3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 10313955) has the molecular formula C10H12N2O2S4 and a molecular weight of 320.49 g/mol. Its IUPAC name is 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID10313955
Molecular FormulaC10H12N2O2S4
Molecular Weight320.49 g/mol
Exact Mass319.98
IUPAC Name3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1SCC(=S)N1CCCCN1C(=O)SCC1=S
InChIInChI=1S/C10H12N2O2S4/c13-9-11(7(15)5-17-9)3-1-2-4-12-8(16)6-18-10(12)14/h1-6H2
InChIKeyWITUVOITZVSKSQ-UHFFFAOYSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 10313955) is 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1SCC(=S)N1CCCCN1C(=O)SCC1=S.
What is the InChIKey of 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is WITUVOITZVSKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S4/c13-9-11(7(15)5-17-9)3-1-2-4-12-8(16)6-18-10(12)14/h1-6H2.
What are the key properties of 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 320.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butyl]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 10313955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).