2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C23H22N2O7S — CID 1231974

IUPAC2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCCOC(=O)c1ccc(/N=C2/SC(=Cc3ccc(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1
InChIInChI=1S/C23H22N2O7S/c1-4-31-22(29)15-6-8-16(9-7-15)24-23-25(2)21(28)19(33-23)12-14-5-10-17(18(11-14)30-3)32-13-20(26)27/h5-12H,4,13H2,1-3H3,(H,26,27)/b19-12?,24-23+
InChIKeyAQRFEADZSBFZMV-UOXVATDWSA-N
MW470.50 g/mol
LogP3.57
Rot. Bonds8

About 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 1231974) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID1231974
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCCOC(=O)c1ccc(/N=C2/SC(=Cc3ccc(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1
InChIInChI=1S/C23H22N2O7S/c1-4-31-22(29)15-6-8-16(9-7-15)24-23-25(2)21(28)19(33-23)12-14-5-10-17(18(11-14)30-3)32-13-20(26)27/h5-12H,4,13H2,1-3H3,(H,26,27)/b19-12?,24-23+
InChIKeyAQRFEADZSBFZMV-UOXVATDWSA-N
XLogP3.57
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210416
ethyl 4-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3841526
4-[[2-methoxy-4-[[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 4764847
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6975028
ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4765222
ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5204306
ethyl 4-[[5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4765035
ethyl 4-[[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208877
4-[[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126068880
4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21227678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 1231974) is 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is CCOC(=O)c1ccc(/N=C2/SC(=Cc3ccc(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1.
What is the InChIKey of 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is AQRFEADZSBFZMV-UOXVATDWSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-4-31-22(29)15-6-8-16(9-7-15)24-23-25(2)21(28)19(33-23)12-14-5-10-17(18(11-14)30-3)32-13-20(26)27/h5-12H,4,13H2,1-3H3,(H,26,27)/b19-12?,24-23+.
What are the key properties of 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 470.50 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 1231974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).