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

C15H15NO4S — CID 4515630

IUPAC4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCCCCN1C(=O)SC(=Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C15H15NO4S/c1-2-3-8-16-13(17)12(21-15(16)20)9-10-4-6-11(7-5-10)14(18)19/h4-7,9H,2-3,8H2,1H3,(H,18,19)
InChIKeyOGMSJAFGSRCIOA-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.22
Rot. Bonds5

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

4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 4515630) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID4515630
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCCCCN1C(=O)SC(=Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C15H15NO4S/c1-2-3-8-16-13(17)12(21-15(16)20)9-10-4-6-11(7-5-10)14(18)19/h4-7,9H,2-3,8H2,1H3,(H,18,19)
InChIKeyOGMSJAFGSRCIOA-UHFFFAOYSA-N
XLogP3.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-butyl-2,4-dioxo-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-[(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
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
(5Z)-3-butyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838830
4-[4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348231
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126239376
(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126221589
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126222550
4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126340983

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 4515630) is 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is CCCCN1C(=O)SC(=Cc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is OGMSJAFGSRCIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-2-3-8-16-13(17)12(21-15(16)20)9-10-4-6-11(7-5-10)14(18)19/h4-7,9H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 4515630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).