3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H28N2O3S — CID 4515548

IUPAC3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\SC(=Cc2ccc(O)c(OCC)c2)C(=O)N1CCCC
InChIInChI=1S/C20H28N2O3S/c1-4-7-11-21-20-22(12-8-5-2)19(24)18(26-20)14-15-9-10-16(23)17(13-15)25-6-3/h9-10,13-14,23H,4-8,11-12H2,1-3H3/b18-14?,21-20-
InChIKeyAJTXVASBVOEYHV-RKOGECBMSA-N
MW376.52 g/mol
LogP4.66
Rot. Bonds9

About 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4515548) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4515548
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\SC(=Cc2ccc(O)c(OCC)c2)C(=O)N1CCCC
InChIInChI=1S/C20H28N2O3S/c1-4-7-11-21-20-22(12-8-5-2)19(24)18(26-20)14-15-9-10-16(23)17(13-15)25-6-3/h9-10,13-14,23H,4-8,11-12H2,1-3H3/b18-14?,21-20-
InChIKeyAJTXVASBVOEYHV-RKOGECBMSA-N
XLogP4.66
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.66
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

3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 18838758
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
CID 6137241
4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515536
4-[(Z)-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 6137232
(5Z)-3-butyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6528565
(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9484583
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873723
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27437604
N-(3,4-dimethylphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4301975

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4515548) is 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\SC(=Cc2ccc(O)c(OCC)c2)C(=O)N1CCCC.
What is the InChIKey of 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AJTXVASBVOEYHV-RKOGECBMSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-4-7-11-21-20-22(12-8-5-2)19(24)18(26-20)14-15-9-10-16(23)17(13-15)25-6-3/h9-10,13-14,23H,4-8,11-12H2,1-3H3/b18-14?,21-20-.
What are the key properties of 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 376.52 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).