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

C19H15NO4S2 — CID 1201320

IUPAC2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-14-7-4-8-15(9-14)24-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b16-10+
InChIKeyDHUZZZSRYGMFNN-MHWRWJLKSA-N
MW385.47 g/mol
LogP3.55
Rot. Bonds6

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

2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1201320) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1201320
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-14-7-4-8-15(9-14)24-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b16-10+
InChIKeyDHUZZZSRYGMFNN-MHWRWJLKSA-N
XLogP3.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.55
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-[(3-phenylmethoxyphenyl)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

[5-(3-Benzyloxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid
CID 1201321
2-(5-(4-(Benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1383990
(Z)-3-(5-(4-(allyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1611092
[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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1201320) is 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S.
What is the InChIKey of 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DHUZZZSRYGMFNN-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-14-7-4-8-15(9-14)24-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b16-10+.
What are the key properties of 2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 385.47 g/mol, XLogP of 3.55, 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-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1201320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).