methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

C26H22N2O4S — CID 3690645

IUPACmethyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4)cc3)C(=O)N2C)c1
InChIInChI=1S/C26H22N2O4S/c1-28-24(29)23(33-26(28)27-21-10-6-9-20(16-21)25(30)31-2)15-18-11-13-22(14-12-18)32-17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3/b23-15?,27-26-
InChIKeyCOABKAXYWWEIEM-REZWCUHSSA-N
MW458.54 g/mol
LogP5.29
Rot. Bonds6

About methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3690645) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID3690645
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Namemethyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4)cc3)C(=O)N2C)c1
InChIInChI=1S/C26H22N2O4S/c1-28-24(29)23(33-26(28)27-21-10-6-9-20(16-21)25(30)31-2)15-18-11-13-22(14-12-18)32-17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3/b23-15?,27-26-
InChIKeyCOABKAXYWWEIEM-REZWCUHSSA-N
XLogP5.29
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846233
methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4772374
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
ethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208771
methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210406
3-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208035
(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9484476
methyl 3-[[5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3353155
4-[[(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208666
methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5170954
propan-2-yl 3-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3690645) is methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1cccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4)cc3)C(=O)N2C)c1.
What is the InChIKey of methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is COABKAXYWWEIEM-REZWCUHSSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-28-24(29)23(33-26(28)27-21-10-6-9-20(16-21)25(30)31-2)15-18-11-13-22(14-12-18)32-17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3/b23-15?,27-26-.
What are the key properties of methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 458.54 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3690645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).