2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C23H22N2O2S — CID 4053188

IUPAC2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccccc1C=C1S/C(=N\c2cc(C)ccc2C)N(CC)C1=O
InChIInChI=1S/C23H22N2O2S/c1-5-13-27-20-10-8-7-9-18(20)15-21-22(26)25(6-2)23(28-21)24-19-14-16(3)11-12-17(19)4/h1,7-12,14-15H,6,13H2,2-4H3/b21-15?,24-23-
InChIKeyABCJWXKIABRFPH-RUDNBLMXSA-N
MW390.51 g/mol
LogP4.94
Rot. Bonds5

About 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4053188) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4053188
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccccc1C=C1S/C(=N\c2cc(C)ccc2C)N(CC)C1=O
InChIInChI=1S/C23H22N2O2S/c1-5-13-27-20-10-8-7-9-18(20)15-21-22(26)25(6-2)23(28-21)24-19-14-16(3)11-12-17(19)4/h1,7-12,14-15H,6,13H2,2-4H3/b21-15?,24-23-
InChIKeyABCJWXKIABRFPH-RUDNBLMXSA-N
XLogP4.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.94
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

(5Z)-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486964
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990595
(5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486909
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126243533
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 43861421
(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486452
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990630
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486897
(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485025
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1332334
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486733
(5Z)-3-ethyl-2-ethylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838722

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4053188) is 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C#CCOc1ccccc1C=C1S/C(=N\c2cc(C)ccc2C)N(CC)C1=O.
What is the InChIKey of 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ABCJWXKIABRFPH-RUDNBLMXSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-5-13-27-20-10-8-7-9-18(20)15-21-22(26)25(6-2)23(28-21)24-19-14-16(3)11-12-17(19)4/h1,7-12,14-15H,6,13H2,2-4H3/b21-15?,24-23-.
What are the key properties of 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 390.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4053188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).