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

C24H24N2O3S — CID 8990630

IUPAC(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(CC)C2=O)cc1OC
InChIInChI=1S/C24H24N2O3S/c1-6-12-29-20-11-9-18(14-21(20)28-5)15-22-23(27)26(7-2)24(30-22)25-19-10-8-16(3)17(4)13-19/h1,8-11,13-15H,7,12H2,2-5H3/b22-15+,25-24-
InChIKeyVDAMLAODMGSMBB-LBMUFILHSA-N
MW420.53 g/mol
LogP4.95
Rot. Bonds6

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

(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8990630) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID8990630
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(CC)C2=O)cc1OC
InChIInChI=1S/C24H24N2O3S/c1-6-12-29-20-11-9-18(14-21(20)28-5)15-22-23(27)26(7-2)24(30-22)25-19-10-8-16(3)17(4)13-19/h1,8-11,13-15H,7,12H2,2-5H3/b22-15+,25-24-
InChIKeyVDAMLAODMGSMBB-LBMUFILHSA-N
XLogP4.95
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126245675
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485904
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 8990602
(5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126249599
(5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126085819
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5204306
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 8990610
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126250238
(5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126240109

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8990630) is (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(CC)C2=O)cc1OC.
What is the InChIKey of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VDAMLAODMGSMBB-LBMUFILHSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-6-12-29-20-11-9-18(14-21(20)28-5)15-22-23(27)26(7-2)24(30-22)25-19-10-8-16(3)17(4)13-19/h1,8-11,13-15H,7,12H2,2-5H3/b22-15+,25-24-.
What are the key properties of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 420.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8990630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).