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

C22H17NO4S2 — CID 50907477

IUPAC2-[(5E)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C22H17NO4S2/c1-14-2-9-17(10-3-14)18(24)11-8-15-4-6-16(7-5-15)12-19-21(27)23(13-20(25)26)22(28)29-19/h2-12H,13H2,1H3,(H,25,26)/b11-8+,19-12+
InChIKeyPUXSXUQWWNQJJX-GGNBMFIYSA-N
MW423.52 g/mol
LogP4.18
Rot. Bonds6

About 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

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 (PubChem CID 50907477) has the molecular formula C22H17NO4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID50907477
Molecular FormulaC22H17NO4S2
Molecular Weight423.52 g/mol
Exact Mass423.06
IUPAC Name2-[(5E)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C22H17NO4S2/c1-14-2-9-17(10-3-14)18(24)11-8-15-4-6-16(7-5-15)12-19-21(27)23(13-20(25)26)22(28)29-19/h2-12H,13H2,1H3,(H,25,26)/b11-8+,19-12+
InChIKeyPUXSXUQWWNQJJX-GGNBMFIYSA-N
XLogP4.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.18
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)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-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)-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-[(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)-4-oxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907689
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
2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907906
2-((5e)-5-(4-((e)-3-(2,4-Dichlorophenyl)-3-oxoprop-1-enyl)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 50907907

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PUXSXUQWWNQJJX-GGNBMFIYSA-N. The full InChI is InChI=1S/C22H17NO4S2/c1-14-2-9-17(10-3-14)18(24)11-8-15-4-6-16(7-5-15)12-19-21(27)23(13-20(25)26)22(28)29-19/h2-12H,13H2,1H3,(H,25,26)/b11-8+,19-12+.
What are the key properties of 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?
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 has a molecular weight of 423.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50907477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).