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

C21H20N2O4S — CID 135941504

IUPAC2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)S2)c1
InChIInChI=1S/C21H20N2O4S/c1-12-7-8-13(2)17(9-12)22-21-23-19(24)18(28-21)11-15-5-4-6-16(10-15)27-14(3)20(25)26/h4-11,14H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyDQGYLBFKWFKLLR-WOJGMQOQSA-N
MW396.47 g/mol
LogP4.05
Rot. Bonds5

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

2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 135941504) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID135941504
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)S2)c1
InChIInChI=1S/C21H20N2O4S/c1-12-7-8-13(2)17(9-12)22-21-23-19(24)18(28-21)11-15-5-4-6-16(10-15)27-14(3)20(25)26/h4-11,14H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyDQGYLBFKWFKLLR-WOJGMQOQSA-N
XLogP4.05
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135948581
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135941379
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948159
(5Z)-5-[(4-bromophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421066
(5E)-5-[(4-chlorophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135563139
3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483176
(5Z)-2-(2,5-dimethylphenyl)imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834908
2-[2-ethoxy-4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941677
(5Z)-2-(4-methylphenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063971
3-[3-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948143

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 135941504) is 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)S2)c1.
What is the InChIKey of 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is DQGYLBFKWFKLLR-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-12-7-8-13(2)17(9-12)22-21-23-19(24)18(28-21)11-15-5-4-6-16(10-15)27-14(3)20(25)26/h4-11,14H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+.
What are the key properties of 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 135941504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).