2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C26H32N2O3S — CID 135526303

IUPAC2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(C=C2S/C(=N/c3ccccc3OCC)NC2=O)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-5-6-7-8-11-18-31-21-16-14-20(15-17-21)19-24-25(29)28-26(32-24)27-22-12-9-10-13-23(22)30-4-2/h9-10,12-17,19H,3-8,11,18H2,1-2H3,(H,27,28,29)
InChIKeyLSGGTRXUOVPZSY-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.72
Rot. Bonds12

About 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135526303) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135526303
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(C=C2S/C(=N/c3ccccc3OCC)NC2=O)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-5-6-7-8-11-18-31-21-16-14-20(15-17-21)19-24-25(29)28-26(32-24)27-22-12-9-10-13-23(22)30-4-2/h9-10,12-17,19H,3-8,11,18H2,1-2H3,(H,27,28,29)
InChIKeyLSGGTRXUOVPZSY-UHFFFAOYSA-N
XLogP6.72
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135416660
(5Z)-2-(2-ethoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135603002
5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
(5Z)-2-(2-fluorophenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162394
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034
(5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535295
(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 135441142
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135555411
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527661
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135526303) is 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(C=C2S/C(=N/c3ccccc3OCC)NC2=O)cc1.
What is the InChIKey of 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LSGGTRXUOVPZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-3-5-6-7-8-11-18-31-21-16-14-20(15-17-21)19-24-25(29)28-26(32-24)27-22-12-9-10-13-23(22)30-4-2/h9-10,12-17,19H,3-8,11,18H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 452.62 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135526303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).