2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C20H16N2O5S — CID 135948198

IUPAC2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)O)S2)c1
InChIInChI=1S/C20H16N2O5S/c1-12(23)13-6-4-7-15(9-13)21-20-22-19(26)17(28-20)10-14-5-2-3-8-16(14)27-11-18(24)25/h2-10H,11H2,1H3,(H,24,25)(H,21,22,26)/b17-10+
InChIKeyDXZHSANXNCANRT-LICLKQGHSA-N
MW396.42 g/mol
LogP3.24
Rot. Bonds6

About 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135948198) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID135948198
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)O)S2)c1
InChIInChI=1S/C20H16N2O5S/c1-12(23)13-6-4-7-15(9-13)21-20-22-19(26)17(28-20)10-14-5-2-3-8-16(14)27-11-18(24)25/h2-10H,11H2,1H3,(H,24,25)(H,21,22,26)/b17-10+
InChIKeyDXZHSANXNCANRT-LICLKQGHSA-N
XLogP3.24
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]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

3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135545097
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
2-[2-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948193
3-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948629
3-[[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 171989400
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135627102
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948159
ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
ethyl 2-[2-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137079508

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 135948198) is 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)O)S2)c1.
What is the InChIKey of 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is DXZHSANXNCANRT-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-12(23)13-6-4-7-15(9-13)21-20-22-19(26)17(28-20)10-14-5-2-3-8-16(14)27-11-18(24)25/h2-10H,11H2,1H3,(H,24,25)(H,21,22,26)/b17-10+.
What are the key properties of 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 396.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135948198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).