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

C21H20N2O5S — CID 27433511

IUPAC2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1ccccc1C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-4-23-19(24)18(12-13-9-10-16(27-2)17(11-13)28-3)29-21(23)22-15-8-6-5-7-14(15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-12-,22-21+
InChIKeyUUQSLSKBZLDFTO-NOQVSKCTSA-N
MW412.47 g/mol
LogP4.03
Rot. Bonds6

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

2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 27433511) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID27433511
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1ccccc1C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-4-23-19(24)18(12-13-9-10-16(27-2)17(11-13)28-3)29-21(23)22-15-8-6-5-7-14(15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-12-,22-21+
InChIKeyUUQSLSKBZLDFTO-NOQVSKCTSA-N
XLogP4.03
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433589
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486897
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861339
(5E)-3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484734
(5Z)-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486964
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
2-[[(5Z)-3-ethyl-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433580
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
3-[[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846302
3-[[3-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764783
4-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772149

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 27433511) is 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is UUQSLSKBZLDFTO-NOQVSKCTSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-23-19(24)18(12-13-9-10-16(27-2)17(11-13)28-3)29-21(23)22-15-8-6-5-7-14(15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-12-,22-21+.
What are the key properties of 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 412.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 27433511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).