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

C20H28N2O3S — CID 4515502

IUPAC3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\SC(=Cc2cc(OC)ccc2OC)C(=O)N1CCCC
InChIInChI=1S/C20H28N2O3S/c1-5-7-11-21-20-22(12-8-6-2)19(23)18(26-20)14-15-13-16(24-3)9-10-17(15)25-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b18-14?,21-20-
InChIKeyTVHQRWVREYKYMU-RKOGECBMSA-N
MW376.52 g/mol
LogP4.58
Rot. Bonds9

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

3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4515502) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4515502
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\SC(=Cc2cc(OC)ccc2OC)C(=O)N1CCCC
InChIInChI=1S/C20H28N2O3S/c1-5-7-11-21-20-22(12-8-6-2)19(23)18(26-20)14-15-13-16(24-3)9-10-17(15)25-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b18-14?,21-20-
InChIKeyTVHQRWVREYKYMU-RKOGECBMSA-N
XLogP4.58
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
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'}

Analyze 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528513
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6137227
4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2015801
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
CID 6137241
(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 1319872
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838764
propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199469
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4515502) is 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\SC(=Cc2cc(OC)ccc2OC)C(=O)N1CCCC.
What is the InChIKey of 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is TVHQRWVREYKYMU-RKOGECBMSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-5-7-11-21-20-22(12-8-6-2)19(23)18(26-20)14-15-13-16(24-3)9-10-17(15)25-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b18-14?,21-20-.
What are the key properties of 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 376.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).