(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H17NO2S2 — CID 18936398

IUPAC(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\SC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H17NO2S2/c1-8-5-9(6-10(12(8)17)15(2,3)4)7-11-13(18)16-14(19)20-11/h5-7,17H,1-4H3,(H,16,18,19)/b11-7-
InChIKeyMPJQNEKYIIJNGO-XFFZJAGNSA-N
MW307.44 g/mol
LogP3.49
Rot. Bonds1

About (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18936398) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18936398
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\SC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H17NO2S2/c1-8-5-9(6-10(12(8)17)15(2,3)4)7-11-13(18)16-14(19)20-11/h5-7,17H,1-4H3,(H,16,18,19)/b11-7-
InChIKeyMPJQNEKYIIJNGO-XFFZJAGNSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
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 (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18936398) is (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2\SC(=S)NC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MPJQNEKYIIJNGO-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-8-5-9(6-10(12(8)17)15(2,3)4)7-11-13(18)16-14(19)20-11/h5-7,17H,1-4H3,(H,16,18,19)/b11-7-.
What are the key properties of (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 307.44 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18936398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).