3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H22N2O6S — CID 18846344

IUPAC3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C22H22N2O6S/c1-5-24-20(25)18(11-13-9-16(28-2)19(30-4)17(10-13)29-3)31-22(24)23-15-8-6-7-14(12-15)21(26)27/h6-12H,5H2,1-4H3,(H,26,27)/b18-11-,23-22+
InChIKeyHLPAPLLYVIXROY-OUNVDXJTSA-N
MW442.49 g/mol
LogP4.03
Rot. Bonds7

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

3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846344) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846344
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C22H22N2O6S/c1-5-24-20(25)18(11-13-9-16(28-2)19(30-4)17(10-13)29-3)31-22(24)23-15-8-6-7-14(12-15)21(26)27/h6-12H,5H2,1-4H3,(H,26,27)/b18-11-,23-22+
InChIKeyHLPAPLLYVIXROY-OUNVDXJTSA-N
XLogP4.03
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3569605
4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
CID 54707002
3-[[3-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764783
3-[[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846302
3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227823
3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227726
3-[[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846446
ethyl 3-[[5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5234847
3-[[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208641
3-[[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208868
(5Z)-3-ethyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436446
3-[[(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228594

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846344) is 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is HLPAPLLYVIXROY-OUNVDXJTSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-5-24-20(25)18(11-13-9-16(28-2)19(30-4)17(10-13)29-3)31-22(24)23-15-8-6-7-14(12-15)21(26)27/h6-12H,5H2,1-4H3,(H,26,27)/b18-11-,23-22+.
What are the key properties of 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 442.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).