2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H17ClN2O2S — CID 4078949

IUPAC2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1cccc(C=C2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c1
InChIInChI=1S/C20H17ClN2O2S/c1-3-11-25-17-6-4-5-14(12-17)13-18-19(24)23(2)20(26-18)22-16-9-7-15(21)8-10-16/h3-10,12-13H,1,11H2,2H3/b18-13?,22-20-
InChIKeyXOSUFAQAESSCDF-ORPPWGPDSA-N
MW384.89 g/mol
LogP5.14
Rot. Bonds5

About 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4078949) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4078949
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1cccc(C=C2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c1
InChIInChI=1S/C20H17ClN2O2S/c1-3-11-25-17-6-4-5-14(12-17)13-18-19(24)23(2)20(26-18)22-16-9-7-15(21)8-10-16/h3-10,12-13H,1,11H2,2H3/b18-13?,22-20-
InChIKeyXOSUFAQAESSCDF-ORPPWGPDSA-N
XLogP5.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3840132
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485805
(5Z)-2-(4-hydroxyphenyl)imino-5-[(3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 27409005
2-[3-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485082
2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4035970
4-[[(5E)-3-methyl-5-[[3-(2-methylpropoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067137
2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3661389
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
3-methyl-2-phenylimino-5-[(3-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 123424373
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067609

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4078949) is 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1cccc(C=C2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c1.
What is the InChIKey of 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XOSUFAQAESSCDF-ORPPWGPDSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-3-11-25-17-6-4-5-14(12-17)13-18-19(24)23(2)20(26-18)22-16-9-7-15(21)8-10-16/h3-10,12-13H,1,11H2,2H3/b18-13?,22-20-.
What are the key properties of 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 384.89 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4078949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).