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

C24H22N2O5S — CID 5204306

IUPACethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1ccc(C=C2S/C(=N/c3cccc(C(=O)OCC)c3)N(C)C2=O)cc1OC
InChIInChI=1S/C24H22N2O5S/c1-5-12-31-19-11-10-16(13-20(19)29-4)14-21-22(27)26(3)24(32-21)25-18-9-7-8-17(15-18)23(28)30-6-2/h1,7-11,13-15H,6,12H2,2-4H3/b21-14?,25-24+
InChIKeyNVVRZQVUADKCAM-BQXUTPHYSA-N
MW450.52 g/mol
LogP4.12
Rot. Bonds7

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

ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5204306) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID5204306
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Nameethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1ccc(C=C2S/C(=N/c3cccc(C(=O)OCC)c3)N(C)C2=O)cc1OC
InChIInChI=1S/C24H22N2O5S/c1-5-12-31-19-11-10-16(13-20(19)29-4)14-21-22(27)26(3)24(32-21)25-18-9-7-8-17(15-18)23(28)30-6-2/h1,7-11,13-15H,6,12H2,2-4H3/b21-14?,25-24+
InChIKeyNVVRZQVUADKCAM-BQXUTPHYSA-N
XLogP4.12
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3256555
ethyl 3-[[5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3440102
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485904
2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231974
ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3905247
ethyl 3-[[5-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4531279
methyl 3-[[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3439838
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
ethyl 3-[[3-methyl-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4554693
methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3983862
ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210416
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990630

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5204306) is ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is C#CCOc1ccc(C=C2S/C(=N/c3cccc(C(=O)OCC)c3)N(C)C2=O)cc1OC.
What is the InChIKey of ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is NVVRZQVUADKCAM-BQXUTPHYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-5-12-31-19-11-10-16(13-20(19)29-4)14-21-22(27)26(3)24(32-21)25-18-9-7-8-17(15-18)23(28)30-6-2/h1,7-11,13-15H,6,12H2,2-4H3/b21-14?,25-24+.
What are the key properties of ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 450.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5204306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).