3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H18N2O4S — CID 18846389

IUPAC3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c1-3-10-23-19(24)18(12-14-6-4-9-17(11-14)27-2)28-21(23)22-16-8-5-7-15(13-16)20(25)26/h3-9,11-13H,1,10H2,2H3,(H,25,26)/b18-12-,22-21+
InChIKeyQSWSUIBTYPUVMD-NOQVSKCTSA-N
MW394.45 g/mol
LogP4.18
Rot. Bonds6

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

3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846389) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846389
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c1-3-10-23-19(24)18(12-14-6-4-9-17(11-14)27-2)28-21(23)22-16-8-5-7-15(13-16)20(25)26/h3-9,11-13H,1,10H2,2H3,(H,25,26)/b18-12-,22-21+
InChIKeyQSWSUIBTYPUVMD-NOQVSKCTSA-N
XLogP4.18
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429602
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-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846437
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1251901
3-[[(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846421
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
(5E)-3-benzyl-5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5289638
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067609

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846389) is 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is QSWSUIBTYPUVMD-NOQVSKCTSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-3-10-23-19(24)18(12-14-6-4-9-17(11-14)27-2)28-21(23)22-16-8-5-7-15(13-16)20(25)26/h3-9,11-13H,1,10H2,2H3,(H,25,26)/b18-12-,22-21+.
What are the key properties of 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).