3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C21H20N2O5S — CID 137162636

IUPAC3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S1
InChIInChI=1S/C21H20N2O5S/c1-13-3-8-17(27-2)16(11-13)22-21-23-20(26)18(29-21)12-14-4-6-15(7-5-14)28-10-9-19(24)25/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)(H,22,23,26)/b18-12-
InChIKeyHZHQRYPDGKYIAL-PDGQHHTCSA-N
MW412.47 g/mol
LogP3.75
Rot. Bonds7

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

3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 137162636) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID137162636
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S1
InChIInChI=1S/C21H20N2O5S/c1-13-3-8-17(27-2)16(11-13)22-21-23-20(26)18(29-21)12-14-4-6-15(7-5-14)28-10-9-19(24)25/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)(H,22,23,26)/b18-12-
InChIKeyHZHQRYPDGKYIAL-PDGQHHTCSA-N
XLogP3.75
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.75
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

3-[4-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948095
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137119004
2-[2-methoxy-4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137162199
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135948581
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(3-methoxy-4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118694
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162270
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
(5Z)-2-(2-hydroxy-5-methylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834318
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140514
2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 137162362
4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135483130
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 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 137162636) is 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1ccc(C)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S1.
What is the InChIKey of 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is HZHQRYPDGKYIAL-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-3-8-17(27-2)16(11-13)22-21-23-20(26)18(29-21)12-14-4-6-15(7-5-14)28-10-9-19(24)25/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)(H,22,23,26)/b18-12-.
What are the key properties of 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 137162636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).