(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C22H20N2O2S — CID 9485127

IUPAC(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/S/C(=N\c3ccc(CC)cc3)N(C)C2=O)cc1
InChIInChI=1S/C22H20N2O2S/c1-4-14-26-19-12-8-17(9-13-19)15-20-21(25)24(3)22(27-20)23-18-10-6-16(5-2)7-11-18/h1,6-13,15H,5,14H2,2-3H3/b20-15+,23-22-
InChIKeyNKNLTUIOPUDQGZ-OCIPIQTLSA-N
MW376.48 g/mol
LogP4.49
Rot. Bonds5

About (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9485127) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID9485127
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/S/C(=N\c3ccc(CC)cc3)N(C)C2=O)cc1
InChIInChI=1S/C22H20N2O2S/c1-4-14-26-19-12-8-17(9-13-19)15-20-21(25)24(3)22(27-20)23-18-10-6-16(5-2)7-11-18/h1,6-13,15H,5,14H2,2-3H3/b20-15+,23-22-
InChIKeyNKNLTUIOPUDQGZ-OCIPIQTLSA-N
XLogP4.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4035970
methyl 4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3733222
4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3376800
2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485083
(5Z)-2-(2-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990680
2-(4-ethylphenyl)imino-3-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4308575
2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18772644
2-(4-ethylphenyl)imino-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 5178572
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485636
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485813
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 9485127) is (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(CC)cc3)N(C)C2=O)cc1.
What is the InChIKey of (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NKNLTUIOPUDQGZ-OCIPIQTLSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-4-14-26-19-12-8-17(9-13-19)15-20-21(25)24(3)22(27-20)23-18-10-6-16(5-2)7-11-18/h1,6-13,15H,5,14H2,2-3H3/b20-15+,23-22-.
What are the key properties of (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 376.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).