2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C21H15NO4S2 — CID 50907689

IUPAC2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3)cc2)SC1=S
InChIInChI=1S/C21H15NO4S2/c23-17(16-4-2-1-3-5-16)11-10-14-6-8-15(9-7-14)12-18-20(26)22(13-19(24)25)21(27)28-18/h1-12H,13H2,(H,24,25)/b11-10+,18-12+
InChIKeyXZSMSLKBPYMDSY-RJXLRZCOSA-N
MW409.49 g/mol
LogP3.87
Rot. Bonds6

About 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 50907689) has the molecular formula C21H15NO4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID50907689
Molecular FormulaC21H15NO4S2
Molecular Weight409.49 g/mol
Exact Mass409.04
IUPAC Name2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3)cc2)SC1=S
InChIInChI=1S/C21H15NO4S2/c23-17(16-4-2-1-3-5-16)11-10-14-6-8-15(9-7-14)12-18-20(26)22(13-19(24)25)21(27)28-18/h1-12H,13H2,(H,24,25)/b11-10+,18-12+
InChIKeyXZSMSLKBPYMDSY-RJXLRZCOSA-N
XLogP3.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid 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

2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648225
2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 52982948
2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 53327914
2-[(5Z)-5-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 53329936
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837
2-[(5Z)-4-oxo-5-[1-(4-phenylphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 44383954
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1356947
2-[(5E)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907477
2-[(5E)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907478
2-[(5E)-5-[[4-[(E)-3-(2-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907690
2-[(5E)-5-[[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907691
2-[(5E)-5-[[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907692

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 50907689) is 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is XZSMSLKBPYMDSY-RJXLRZCOSA-N. The full InChI is InChI=1S/C21H15NO4S2/c23-17(16-4-2-1-3-5-16)11-10-14-6-8-15(9-7-14)12-18-20(26)22(13-19(24)25)21(27)28-18/h1-12H,13H2,(H,24,25)/b11-10+,18-12+.
What are the key properties of 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 409.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 50907689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).