2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C27H22ClNO5S2 — CID 6479771

IUPAC2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C27H22ClNO5S2/c28-21-9-6-18(7-10-21)12-13-33-22-11-8-20(14-23(22)34-17-19-4-2-1-3-5-19)15-24-26(32)29(16-25(30)31)27(35)36-24/h1-11,14-15H,12-13,16-17H2,(H,30,31)/b24-15-
InChIKeySSKLGZLYOABIDO-IWIPYMOSSA-N
MW540.06 g/mol
LogP5.83
Rot. Bonds10

About 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479771) has the molecular formula C27H22ClNO5S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479771
Molecular FormulaC27H22ClNO5S2
Molecular Weight540.06 g/mol
Exact Mass539.06
IUPAC Name2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C27H22ClNO5S2/c28-21-9-6-18(7-10-21)12-13-33-22-11-8-20(14-23(22)34-17-19-4-2-1-3-5-19)15-24-26(32)29(16-25(30)31)27(35)36-24/h1-11,14-15H,12-13,16-17H2,(H,30,31)/b24-15-
InChIKeySSKLGZLYOABIDO-IWIPYMOSSA-N
XLogP5.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]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-(5-{[3-Methoxy-4-(phenylmethoxy)phenyl]methylene}-4-oxo-2-thioxo-1,3-thiazol idin-3-yl)acetic acid
CID 1201317
[5-(3-Benzyloxy-4-phenethyloxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid
CID 6479723
{5-[3-Benzyloxy-4-(4-chloro-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479727
{5-[3-Benzyloxy-4-(3-trifluoromethyl-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479731
{5-[3-Benzyloxy-4-(4-methyl-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479741
2-[(5Z)-5-[[3-benzyloxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
CID 6479770
2-Thioxo-4-oxo-5-[3-[(alpha-methylbenzyl)oxy]-4-(phenethyloxy)benzylidene]thiazolidine-3-acetic acid
CID 6479776
{5-[3-(2-Hydroxy-1-phenyl-ethoxy)-4-phenethyloxy-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479779
2-[(5Z)-5-[[3-benzyloxy-4-[(2S)-2-phenylpropoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
CID 6479782
2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenyl-ethoxy]phenyl]methylene]-2-thioxo-thiazolidin-3-yl]acetic acid
CID 6479790
{4-Oxo-5-[4-((R)-2-phenyl-propoxy)-3-((S)-2,2,2-trifluoro-1-phenyl-ethoxy)-benzylidene]-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479791
6-(5-(4-(4-Chlorobenzyloxy)-3-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid
CID 5710620

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479771) is 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is SSKLGZLYOABIDO-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H22ClNO5S2/c28-21-9-6-18(7-10-21)12-13-33-22-11-8-20(14-23(22)34-17-19-4-2-1-3-5-19)15-24-26(32)29(16-25(30)31)27(35)36-24/h1-11,14-15H,12-13,16-17H2,(H,30,31)/b24-15-.
What are the key properties of 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 540.06 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).