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

C23H22N2O6S — CID 135941608

IUPAC2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(C(C)=O)c3)NC2=O)cc1OC)C(=O)O
InChIInChI=1S/C23H22N2O6S/c1-4-17(22(28)29)31-18-9-8-14(10-19(18)30-3)11-20-21(27)25-23(32-20)24-16-7-5-6-15(12-16)13(2)26/h5-12,17H,4H2,1-3H3,(H,28,29)(H,24,25,27)/b20-11+
InChIKeyUVDQNVRHUMSEPP-RGVLZGJSSA-N
MW454.50 g/mol
LogP4.03
Rot. Bonds8

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

2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid (PubChem CID 135941608) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
PubChem CID135941608
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(C(C)=O)c3)NC2=O)cc1OC)C(=O)O
InChIInChI=1S/C23H22N2O6S/c1-4-17(22(28)29)31-18-9-8-14(10-19(18)30-3)11-20-21(27)25-23(32-20)24-16-7-5-6-15(12-16)13(2)26/h5-12,17H,4H2,1-3H3,(H,28,29)(H,24,25,27)/b20-11+
InChIKeyUVDQNVRHUMSEPP-RGVLZGJSSA-N
XLogP4.03
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941480
2-[4-[(E)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941601
2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941445
(2S)-2-[4-[(Z)-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 137060821
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584
2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
CID 135941694
2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
CID 135941722
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135948296
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941404
(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137060819
2-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid (CID 135941608) is 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(C(C)=O)c3)NC2=O)cc1OC)C(=O)O.
What is the InChIKey of 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
The InChIKey is UVDQNVRHUMSEPP-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-4-17(22(28)29)31-18-9-8-14(10-19(18)30-3)11-20-21(27)25-23(32-20)24-16-7-5-6-15(12-16)13(2)26/h5-12,17H,4H2,1-3H3,(H,28,29)(H,24,25,27)/b20-11+.
What are the key properties of 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid has a molecular weight of 454.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 135941608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).