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

C21H19ClN2O5S — CID 4772282

IUPAC4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(C=C2S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(Cl)c1O
InChIInChI=1S/C21H19ClN2O5S/c1-3-24-19(26)17(11-12-9-15(22)18(25)16(10-12)29-4-2)30-21(24)23-14-7-5-13(6-8-14)20(27)28/h5-11,25H,3-4H2,1-2H3,(H,27,28)/b17-11?,23-21-
InChIKeyXAEYZASDNHYYLH-DYPXLOAOSA-N
MW446.91 g/mol
LogP4.77
Rot. Bonds6

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

4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4772282) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID4772282
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(C=C2S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(Cl)c1O
InChIInChI=1S/C21H19ClN2O5S/c1-3-24-19(26)17(11-12-9-15(22)18(25)16(10-12)29-4-2)30-21(24)23-14-7-5-13(6-8-14)20(27)28/h5-11,25H,3-4H2,1-2H3,(H,27,28)/b17-11?,23-21-
InChIKeyXAEYZASDNHYYLH-DYPXLOAOSA-N
XLogP4.77
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.77
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

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 1231712
4-[[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057934
4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126064178
4-[[5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766148
4-[[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765810
4-[[(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228535
4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18773738
4-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765739
ethyl 4-[[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 1231977
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-ethoxyphenolate
CID 54732885
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
4-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772149

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4772282) is 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(C=C2S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(Cl)c1O.
What is the InChIKey of 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is XAEYZASDNHYYLH-DYPXLOAOSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-3-24-19(26)17(11-12-9-15(22)18(25)16(10-12)29-4-2)30-21(24)23-14-7-5-13(6-8-14)20(27)28/h5-11,25H,3-4H2,1-2H3,(H,27,28)/b17-11?,23-21-.
What are the key properties of 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 446.91 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4772282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).