(5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO2S2 — CID 22885492

IUPAC(5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C20H19NO2S2/c1-20(2,3)14-7-9-15(10-8-14)23-16-6-4-5-13(11-16)12-17-18(22)21-19(24)25-17/h4-12H,1-3H3,(H,21,22,24)/b17-12+
InChIKeyCONJRBMYVQMKRD-SFQUDFHCSA-N
MW369.51 g/mol
LogP5.27
Rot. Bonds3

About (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22885492) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID22885492
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name(5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C20H19NO2S2/c1-20(2,3)14-7-9-15(10-8-14)23-16-6-4-5-13(11-16)12-17-18(22)21-19(24)25-17/h4-12H,1-3H3,(H,21,22,24)/b17-12+
InChIKeyCONJRBMYVQMKRD-SFQUDFHCSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22885492) is (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1.
What is the InChIKey of (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CONJRBMYVQMKRD-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-20(2,3)14-7-9-15(10-8-14)23-16-6-4-5-13(11-16)12-17-18(22)21-19(24)25-17/h4-12H,1-3H3,(H,21,22,24)/b17-12+.
What are the key properties of (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 369.51 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22885492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).