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

C20H28N2O2S — CID 4515556

IUPAC3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\SC(=Cc2ccc(OCC)cc2)C(=O)N1CCCC
InChIInChI=1S/C20H28N2O2S/c1-4-7-13-21-20-22(14-8-5-2)19(23)18(25-20)15-16-9-11-17(12-10-16)24-6-3/h9-12,15H,4-8,13-14H2,1-3H3/b18-15?,21-20-
InChIKeyGMWPYJBOWVSANC-MRVSBQQKSA-N
MW360.52 g/mol
LogP4.96
Rot. Bonds9

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

3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4515556) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4515556
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\SC(=Cc2ccc(OCC)cc2)C(=O)N1CCCC
InChIInChI=1S/C20H28N2O2S/c1-4-7-13-21-20-22(14-8-5-2)19(23)18(25-20)15-16-9-11-17(12-10-16)24-6-3/h9-12,15H,4-8,13-14H2,1-3H3/b18-15?,21-20-
InChIKeyGMWPYJBOWVSANC-MRVSBQQKSA-N
XLogP4.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
CID 6137241
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528519
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
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)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 6137186
3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515502
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6137227
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 18838758
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838764

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4515556) is 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\SC(=Cc2ccc(OCC)cc2)C(=O)N1CCCC.
What is the InChIKey of 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GMWPYJBOWVSANC-MRVSBQQKSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-4-7-13-21-20-22(14-8-5-2)19(23)18(25-20)15-16-9-11-17(12-10-16)24-6-3/h9-12,15H,4-8,13-14H2,1-3H3/b18-15?,21-20-.
What are the key properties of 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 360.52 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).