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

C25H20N2O3S — CID 137166787

IUPAC[2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
SMILESCc1ccc(C)c(/N=C2\NC(=O)/C(=C/c3ccccc3OC(=O)c3ccccc3)S2)c1
InChIInChI=1S/C25H20N2O3S/c1-16-12-13-17(2)20(14-16)26-25-27-23(28)22(31-25)15-19-10-6-7-11-21(19)30-24(29)18-8-4-3-5-9-18/h3-15H,1-2H3,(H,26,27,28)/b22-15-
InChIKeyCVXVOHIHQSZIRX-JCMHNJIXSA-N
MW428.51 g/mol
LogP5.41
Rot. Bonds4

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

[2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (PubChem CID 137166787) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
PubChem CID137166787
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name[2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
SMILESCc1ccc(C)c(/N=C2\NC(=O)/C(=C/c3ccccc3OC(=O)c3ccccc3)S2)c1
InChIInChI=1S/C25H20N2O3S/c1-16-12-13-17(2)20(14-16)26-25-27-23(28)22(31-25)15-19-10-6-7-11-21(19)30-24(29)18-8-4-3-5-9-18/h3-15H,1-2H3,(H,26,27,28)/b22-15-
InChIKeyCVXVOHIHQSZIRX-JCMHNJIXSA-N
XLogP5.41
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.41
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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Related Compounds

[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137089278
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733
[2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
CID 137069514
4-[[2-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137079902
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421039
(5Z)-2-(2,5-dimethylphenyl)imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834908
[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069830
2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941504
4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135641422
(5Z)-2-(2-methylphenyl)imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766088
[4-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
CID 137089355
2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941534

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (CID 137166787) is [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is Cc1ccc(C)c(/N=C2\NC(=O)/C(=C/c3ccccc3OC(=O)c3ccccc3)S2)c1.
What is the InChIKey of [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The InChIKey is CVXVOHIHQSZIRX-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-16-12-13-17(2)20(14-16)26-25-27-23(28)22(31-25)15-19-10-6-7-11-21(19)30-24(29)18-8-4-3-5-9-18/h3-15H,1-2H3,(H,26,27,28)/b22-15-.
What are the key properties of [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
[2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate has a molecular weight of 428.51 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 137166787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).