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

C21H18N2O4S — CID 135834766

IUPACmethyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC=CCOc1ccccc1/C=C1\S/C(=N/c2ccccc2C(=O)OC)NC1=O
InChIInChI=1S/C21H18N2O4S/c1-3-12-27-17-11-7-4-8-14(17)13-18-19(24)23-21(28-18)22-16-10-6-5-9-15(16)20(25)26-2/h3-11,13H,1,12H2,2H3,(H,22,23,24)/b18-13-
InChIKeyABDFHBWFQRINAQ-AQTBWJFISA-N
MW394.45 g/mol
LogP3.93
Rot. Bonds6

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

methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135834766) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135834766
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Namemethyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC=CCOc1ccccc1/C=C1\S/C(=N/c2ccccc2C(=O)OC)NC1=O
InChIInChI=1S/C21H18N2O4S/c1-3-12-27-17-11-7-4-8-14(17)13-18-19(24)23-21(28-18)22-16-10-6-5-9-15(16)20(25)26-2/h3-11,13H,1,12H2,2H3,(H,22,23,24)/b18-13-
InChIKeyABDFHBWFQRINAQ-AQTBWJFISA-N
XLogP3.93
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(2-methylphenyl)imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766088
methyl 2-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834802
methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762
2-(2-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486739
2-[2-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948193
2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486837
(5Z)-2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135844201
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834827
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765870
[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137089278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135834766) is methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is C=CCOc1ccccc1/C=C1\S/C(=N/c2ccccc2C(=O)OC)NC1=O.
What is the InChIKey of methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is ABDFHBWFQRINAQ-AQTBWJFISA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-3-12-27-17-11-7-4-8-14(17)13-18-19(24)23-21(28-18)22-16-10-6-5-9-15(16)20(25)26-2/h3-11,13H,1,12H2,2H3,(H,22,23,24)/b18-13-.
What are the key properties of methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 394.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135834766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).