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

C24H26N2O5S — CID 135941694

IUPAC2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)ccc1OC(CC)C(=O)O
InChIInChI=1S/C24H26N2O5S/c1-5-18(23(28)29)31-19-11-10-16(12-20(19)30-6-2)13-21-22(27)26-24(32-21)25-17-9-7-8-14(3)15(17)4/h7-13,18H,5-6H2,1-4H3,(H,28,29)(H,25,26,27)/b21-13+
InChIKeyMLOVFDPATYUMHV-FYJGNVAPSA-N
MW454.55 g/mol
LogP4.84
Rot. Bonds8

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

2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid (PubChem CID 135941694) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
PubChem CID135941694
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)ccc1OC(CC)C(=O)O
InChIInChI=1S/C24H26N2O5S/c1-5-18(23(28)29)31-19-11-10-16(12-20(19)30-6-2)13-21-22(27)26-24(32-21)25-17-9-7-8-14(3)15(17)4/h7-13,18H,5-6H2,1-4H3,(H,28,29)(H,25,26,27)/b21-13+
InChIKeyMLOVFDPATYUMHV-FYJGNVAPSA-N
XLogP4.84
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.84
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'}

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Related Compounds

2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135481643
2-[4-[(E)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941601
2-[2-ethoxy-4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941677
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-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941608
(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137068553
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
2-[2-ethoxy-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135500589
2-(2,3-dimethylphenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135491592
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118375
2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941442
2-[4-[(Z)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 135438320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid (CID 135941694) is 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid is CCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)ccc1OC(CC)C(=O)O.
What is the InChIKey of 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?
The InChIKey is MLOVFDPATYUMHV-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-5-18(23(28)29)31-19-11-10-16(12-20(19)30-6-2)13-21-22(27)26-24(32-21)25-17-9-7-8-14(3)15(17)4/h7-13,18H,5-6H2,1-4H3,(H,28,29)(H,25,26,27)/b21-13+.
What are the key properties of 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid?
2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid has a molecular weight of 454.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid is sourced from PubChem (CID 135941694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).