(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C26H19N5O3S — CID 135430380

IUPAC(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1/S/C(=N/N=C/c2nc3ccccc3c(=O)n2-c2ccccc2)NC1=O
InChIInChI=1S/C26H19N5O3S/c1-34-21-14-8-5-9-17(21)15-22-24(32)29-26(35-22)30-27-16-23-28-20-13-7-6-12-19(20)25(33)31(23)18-10-3-2-4-11-18/h2-16H,1H3,(H,29,30,32)/b22-15+,27-16+
InChIKeyIVZXCPQWCKEMMU-QHPKCYJTSA-N
MW481.54 g/mol
LogP3.99
Rot. Bonds5

About (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135430380) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135430380
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1/S/C(=N/N=C/c2nc3ccccc3c(=O)n2-c2ccccc2)NC1=O
InChIInChI=1S/C26H19N5O3S/c1-34-21-14-8-5-9-17(21)15-22-24(32)29-26(35-22)30-27-16-23-28-20-13-7-6-12-19(20)25(33)31(23)18-10-3-2-4-11-18/h2-16H,1H3,(H,29,30,32)/b22-15+,27-16+
InChIKeyIVZXCPQWCKEMMU-QHPKCYJTSA-N
XLogP3.99
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.99
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135430380) is (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccccc1/C=C1/S/C(=N/N=C/c2nc3ccccc3c(=O)n2-c2ccccc2)NC1=O.
What is the InChIKey of (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is IVZXCPQWCKEMMU-QHPKCYJTSA-N. The full InChI is InChI=1S/C26H19N5O3S/c1-34-21-14-8-5-9-17(21)15-22-24(32)29-26(35-22)30-27-16-23-28-20-13-7-6-12-19(20)25(33)31(23)18-10-3-2-4-11-18/h2-16H,1H3,(H,29,30,32)/b22-15+,27-16+.
What are the key properties of (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 481.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135430380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).