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

C23H26N2O2S — CID 8990595

IUPAC(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C)c(C)c2)N(CC)C1=O
InChIInChI=1S/C23H26N2O2S/c1-5-13-27-20-10-8-7-9-18(20)15-21-22(26)25(6-2)23(28-21)24-19-12-11-16(3)17(4)14-19/h7-12,14-15H,5-6,13H2,1-4H3/b21-15+,24-23-
InChIKeyUBXBYUNDZQVAMO-NVZLDUMVSA-N
MW394.54 g/mol
LogP5.72
Rot. Bonds6

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

(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8990595) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID8990595
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C)c(C)c2)N(CC)C1=O
InChIInChI=1S/C23H26N2O2S/c1-5-13-27-20-10-8-7-9-18(20)15-21-22(26)25(6-2)23(28-21)24-19-12-11-16(3)17(4)14-19/h7-12,14-15H,5-6,13H2,1-4H3/b21-15+,24-23-
InChIKeyUBXBYUNDZQVAMO-NVZLDUMVSA-N
XLogP5.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.72
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'}

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Related Compounds

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126243533
(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486733
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 8990602
3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4258753
2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4053188
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486685
2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861571
ethyl 3-[[5-[(5-bromo-2-propoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5092078
2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 8990610
4-[[5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764829

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8990595) is (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C)c(C)c2)N(CC)C1=O.
What is the InChIKey of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is UBXBYUNDZQVAMO-NVZLDUMVSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-5-13-27-20-10-8-7-9-18(20)15-21-22(26)25(6-2)23(28-21)24-19-12-11-16(3)17(4)14-19/h7-12,14-15H,5-6,13H2,1-4H3/b21-15+,24-23-.
What are the key properties of (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 394.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8990595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).