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

C12H16N2O2S4 — CID 165112005

IUPAC5-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(C2SC(=S)N(C(C)C)C2=O)SC1=S
InChIInChI=1S/C12H16N2O2S4/c1-5(2)13-9(15)7(19-11(13)17)8-10(16)14(6(3)4)12(18)20-8/h5-8H,1-4H3
InChIKeyCICHNJDZRXOUIP-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.26
Rot. Bonds3

About 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

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 (PubChem CID 165112005) has the molecular formula C12H16N2O2S4 and a molecular weight of 348.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID165112005
Molecular FormulaC12H16N2O2S4
Molecular Weight348.54 g/mol
Exact Mass348.01
IUPAC Name5-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(C2SC(=S)N(C(C)C)C2=O)SC1=S
InChIInChI=1S/C12H16N2O2S4/c1-5(2)13-9(15)7(19-11(13)17)8-10(16)14(6(3)4)12(18)20-8/h5-8H,1-4H3
InChIKeyCICHNJDZRXOUIP-UHFFFAOYSA-N
XLogP2.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C(=O)C(C2SC(=S)N(C(C)C)C2=O)SC1=S.
What is the InChIKey of 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?
The InChIKey is CICHNJDZRXOUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S4/c1-5(2)13-9(15)7(19-11(13)17)8-10(16)14(6(3)4)12(18)20-8/h5-8H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 348.54 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165112005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).