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

C20H18N2O4S — CID 126067609

IUPAC3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1
InChIInChI=1S/C20H18N2O4S/c1-3-26-16-9-4-6-13(10-16)11-17-18(23)22(2)20(27-17)21-15-8-5-7-14(12-15)19(24)25/h4-12H,3H2,1-2H3,(H,24,25)/b17-11+,21-20-
InChIKeyCABWIMONOKVFMS-OUYOUGTCSA-N
MW382.44 g/mol
LogP4.02
Rot. Bonds5

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

3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126067609) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID126067609
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1
InChIInChI=1S/C20H18N2O4S/c1-3-26-16-9-4-6-13(10-16)11-17-18(23)22(2)20(27-17)21-15-8-5-7-14(12-15)19(24)25/h4-12H,3H2,1-2H3,(H,24,25)/b17-11+,21-20-
InChIKeyCABWIMONOKVFMS-OUYOUGTCSA-N
XLogP4.02
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126060652
ethyl 3-[[3-methyl-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4554693
4-[[(5E)-3-methyl-5-[[3-(2-methylpropoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067137
3-[[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208868
3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229062
3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062001
3-[[(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208192
3-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124555810
3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208636
2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956
3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228329

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126067609) is 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1.
What is the InChIKey of 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is CABWIMONOKVFMS-OUYOUGTCSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-3-26-16-9-4-6-13(10-16)11-17-18(23)22(2)20(27-17)21-15-8-5-7-14(12-15)19(24)25/h4-12H,3H2,1-2H3,(H,24,25)/b17-11+,21-20-.
What are the key properties of 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 382.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126067609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).