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

C22H22N2O5S — CID 1233341

IUPACmethyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H22N2O5S/c1-5-24-20(25)18(13-15-7-6-8-17(27-2)19(15)28-3)30-22(24)23-16-11-9-14(10-12-16)21(26)29-4/h6-13H,5H2,1-4H3/b18-13?,23-22-
InChIKeyIQSBAUAYRHQZDQ-DNWNMSLKSA-N
MW426.49 g/mol
LogP4.11
Rot. Bonds6

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

methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 1233341) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID1233341
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H22N2O5S/c1-5-24-20(25)18(13-15-7-6-8-17(27-2)19(15)28-3)30-22(24)23-16-11-9-14(10-12-16)21(26)29-4/h6-13H,5H2,1-4H3/b18-13?,23-22-
InChIKeyIQSBAUAYRHQZDQ-DNWNMSLKSA-N
XLogP4.11
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067484
3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4258753
ethyl 3-[[3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5109531
(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844299
5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3424626
4-[[(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227756
methyl 4-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126242722
methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4689659
4-[[(5E)-3-ethyl-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126073390
4-[[5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764918
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3990345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 1233341) is methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is IQSBAUAYRHQZDQ-DNWNMSLKSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-5-24-20(25)18(13-15-7-6-8-17(27-2)19(15)28-3)30-22(24)23-16-11-9-14(10-12-16)21(26)29-4/h6-13H,5H2,1-4H3/b18-13?,23-22-.
What are the key properties of methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 426.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 1233341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).