(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H22N2O2S — CID 137118120

IUPAC(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cccc(OCc4ccccc4)c3)S2)cc1C
InChIInChI=1S/C25H22N2O2S/c1-17-11-12-21(13-18(17)2)26-25-27-24(28)23(30-25)15-20-9-6-10-22(14-20)29-16-19-7-4-3-5-8-19/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15+
InChIKeyNRVUCOBBYJZEDP-HZHRSRAPSA-N
MW414.53 g/mol
LogP5.77
Rot. Bonds5

About (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137118120) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137118120
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cccc(OCc4ccccc4)c3)S2)cc1C
InChIInChI=1S/C25H22N2O2S/c1-17-11-12-21(13-18(17)2)26-25-27-24(28)23(30-25)15-20-9-6-10-22(14-20)29-16-19-7-4-3-5-8-19/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15+
InChIKeyNRVUCOBBYJZEDP-HZHRSRAPSA-N
XLogP5.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118123
methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135619469
(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080770
[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
CID 136654250
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073549
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044048
(5Z)-2-(4-methylphenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063971
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487031
(5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137079886
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948159
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064721

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137118120) is (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3cccc(OCc4ccccc4)c3)S2)cc1C.
What is the InChIKey of (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NRVUCOBBYJZEDP-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-17-11-12-21(13-18(17)2)26-25-27-24(28)23(30-25)15-20-9-6-10-22(14-20)29-16-19-7-4-3-5-8-19/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15+.
What are the key properties of (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).