4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H24N2O5S — CID 126064178

IUPAC4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(OCC)c1O
InChIInChI=1S/C24H24N2O5S/c1-4-7-17-12-15(13-19(21(17)27)31-6-3)14-20-22(28)26(5-2)24(32-20)25-18-10-8-16(9-11-18)23(29)30/h4,8-14,27H,1,5-7H2,2-3H3,(H,29,30)/b20-14+,25-24-
InChIKeyMELIRQYXADTRDS-KRYARFEHSA-N
MW452.53 g/mol
LogP4.84
Rot. Bonds8

About 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126064178) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID126064178
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(OCC)c1O
InChIInChI=1S/C24H24N2O5S/c1-4-7-17-12-15(13-19(21(17)27)31-6-3)14-20-22(28)26(5-2)24(32-20)25-18-10-8-16(9-11-18)23(29)30/h4,8-14,27H,1,5-7H2,2-3H3,(H,29,30)/b20-14+,25-24-
InChIKeyMELIRQYXADTRDS-KRYARFEHSA-N
XLogP4.84
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126059343
4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772282
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-[[(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-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772149
4-[[(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227756
4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228208
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-[[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-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765783
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 1231712
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 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) is 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(OCC)c1O.
What is the InChIKey of 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is MELIRQYXADTRDS-KRYARFEHSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-4-7-17-12-15(13-19(21(17)27)31-6-3)14-20-22(28)26(5-2)24(32-20)25-18-10-8-16(9-11-18)23(29)30/h4,8-14,27H,1,5-7H2,2-3H3,(H,29,30)/b20-14+,25-24-.
What are the key properties of 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 452.53 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 4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126064178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).