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

C20H19NOS2 — CID 50872477

IUPAC(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C20H19NOS2/c1-20(2,3)21-18(22)17(24-19(21)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-13H,1-3H3/b17-13+
InChIKeyQGVPALKQJOSGKT-GHRIWEEISA-N
MW353.51 g/mol
LogP5.35
Rot. Bonds2

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

(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872477) has the molecular formula C20H19NOS2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50872477
Molecular FormulaC20H19NOS2
Molecular Weight353.51 g/mol
Exact Mass353.09
IUPAC Name(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C20H19NOS2/c1-20(2,3)21-18(22)17(24-19(21)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-13H,1-3H3/b17-13+
InChIKeyQGVPALKQJOSGKT-GHRIWEEISA-N
XLogP5.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515150
(5Z)-3-tert-butyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136098
(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136980
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528466
3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
5-benzylidene-3-hydroxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163574
(5Z)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269456
5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54316741
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560

Frequently Asked Questions

What is the IUPAC name of (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872477) is (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)N1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S.
What is the InChIKey of (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QGVPALKQJOSGKT-GHRIWEEISA-N. The full InChI is InChI=1S/C20H19NOS2/c1-20(2,3)21-18(22)17(24-19(21)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-13H,1-3H3/b17-13+.
What are the key properties of (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 353.51 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).