4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

C19H24N2O3S — CID 4515536

IUPAC4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCCCC/N=C1\SC(=Cc2ccc(C(=O)O)cc2)C(=O)N1CCCC
InChIInChI=1S/C19H24N2O3S/c1-3-5-11-20-19-21(12-6-4-2)17(22)16(25-19)13-14-7-9-15(10-8-14)18(23)24/h7-10,13H,3-6,11-12H2,1-2H3,(H,23,24)/b16-13?,20-19-
InChIKeySUKDRUQOUUEZNG-VDZHSEJESA-N
MW360.48 g/mol
LogP4.26
Rot. Bonds8

About 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 4515536) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID4515536
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCCCC/N=C1\SC(=Cc2ccc(C(=O)O)cc2)C(=O)N1CCCC
InChIInChI=1S/C19H24N2O3S/c1-3-5-11-20-19-21(12-6-4-2)17(22)16(25-19)13-14-7-9-15(10-8-14)18(23)24/h7-10,13H,3-6,11-12H2,1-2H3,(H,23,24)/b16-13?,20-19-
InChIKeySUKDRUQOUUEZNG-VDZHSEJESA-N
XLogP4.26
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}

Analyze 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid 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

4-[(Z)-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 6137232
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
CID 6137241
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838764
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528519
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6137227
methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 21231925
2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid
CID 54249932
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 4515536) is 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is CCCC/N=C1\SC(=Cc2ccc(C(=O)O)cc2)C(=O)N1CCCC.
What is the InChIKey of 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is SUKDRUQOUUEZNG-VDZHSEJESA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-3-5-11-20-19-21(12-6-4-2)17(22)16(25-19)13-14-7-9-15(10-8-14)18(23)24/h7-10,13H,3-6,11-12H2,1-2H3,(H,23,24)/b16-13?,20-19-.
What are the key properties of 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 360.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 4515536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).