4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H18N2O5S — CID 1231102

IUPAC4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O
InChIInChI=1S/C20H18N2O5S/c1-3-27-16-10-12(4-9-15(16)23)11-17-18(24)22(2)20(28-17)21-14-7-5-13(6-8-14)19(25)26/h4-11,23H,3H2,1-2H3,(H,25,26)/b17-11+,21-20-
InChIKeyGNMWOXVKJGEQCU-OUYOUGTCSA-N
MW398.44 g/mol
LogP3.72
Rot. Bonds5

About 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 1231102) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID1231102
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O
InChIInChI=1S/C20H18N2O5S/c1-3-27-16-10-12(4-9-15(16)23)11-17-18(24)22(2)20(28-17)21-14-7-5-13(6-8-14)19(25)26/h4-11,23H,3H2,1-2H3,(H,25,26)/b17-11+,21-20-
InChIKeyGNMWOXVKJGEQCU-OUYOUGTCSA-N
XLogP3.72
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 1231102) is 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1O.
What is the InChIKey of 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is GNMWOXVKJGEQCU-OUYOUGTCSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-3-27-16-10-12(4-9-15(16)23)11-17-18(24)22(2)20(28-17)21-14-7-5-13(6-8-14)19(25)26/h4-11,23H,3H2,1-2H3,(H,25,26)/b17-11+,21-20-.
What are the key properties of 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 1231102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).