5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid

C26H22N2O4S — CID 2262063

IUPAC5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1C(=O)O
InChIInChI=1S/C26H22N2O4S/c1-32-22-13-12-20(14-21(22)25(30)31)15-23-24(29)28(17-19-10-6-3-7-11-19)26(33-23)27-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,30,31)/b23-15-,27-26-
InChIKeyRDQRJHQROQUVBL-WTTGCPTKSA-N
MW458.54 g/mol
LogP5.07
Rot. Bonds7

About 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid

5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid (PubChem CID 2262063) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid
PubChem CID2262063
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1C(=O)O
InChIInChI=1S/C26H22N2O4S/c1-32-22-13-12-20(14-21(22)25(30)31)15-23-24(29)28(17-19-10-6-3-7-11-19)26(33-23)27-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,30,31)/b23-15-,27-26-
InChIKeyRDQRJHQROQUVBL-WTTGCPTKSA-N
XLogP5.07
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.07
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'}

Analyze 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2263095
3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3602044
methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 3723885
methyl 4-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 2720793
3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2852396
3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4592640
(5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126086277
(5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126008751
(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 1238642
(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126085922
(5Z)-3-benzyl-2-benzylimino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 99679154
(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 5289648

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid (CID 2262063) is 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid is COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1C(=O)O.
What is the InChIKey of 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid?
The InChIKey is RDQRJHQROQUVBL-WTTGCPTKSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-32-22-13-12-20(14-21(22)25(30)31)15-23-24(29)28(17-19-10-6-3-7-11-19)26(33-23)27-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,30,31)/b23-15-,27-26-.
What are the key properties of 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid?
5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 2262063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).