[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

C24H18N2O3S — CID 137089278

IUPAC[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
SMILESCc1ccccc1/N=C1\NC(=O)/C(=C/c2ccccc2OC(=O)c2ccccc2)S1
InChIInChI=1S/C24H18N2O3S/c1-16-9-5-7-13-19(16)25-24-26-22(27)21(30-24)15-18-12-6-8-14-20(18)29-23(28)17-10-3-2-4-11-17/h2-15H,1H3,(H,25,26,27)/b21-15-
InChIKeyQKMCJXOSAXWOHS-QNGOZBTKSA-N
MW414.49 g/mol
LogP5.11
Rot. Bonds4

About [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (PubChem CID 137089278) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
PubChem CID137089278
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
SMILESCc1ccccc1/N=C1\NC(=O)/C(=C/c2ccccc2OC(=O)c2ccccc2)S1
InChIInChI=1S/C24H18N2O3S/c1-16-9-5-7-13-19(16)25-24-26-22(27)21(30-24)15-18-12-6-8-14-20(18)29-23(28)17-10-3-2-4-11-17/h2-15H,1H3,(H,25,26,27)/b21-15-
InChIKeyQKMCJXOSAXWOHS-QNGOZBTKSA-N
XLogP5.11
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.11
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (CID 137089278) is [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is Cc1ccccc1/N=C1\NC(=O)/C(=C/c2ccccc2OC(=O)c2ccccc2)S1.
What is the InChIKey of [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The InChIKey is QKMCJXOSAXWOHS-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-16-9-5-7-13-19(16)25-24-26-22(27)21(30-24)15-18-12-6-8-14-20(18)29-23(28)17-10-3-2-4-11-17/h2-15H,1H3,(H,25,26,27)/b21-15-.
What are the key properties of [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate has a molecular weight of 414.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 137089278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).