2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid

C15H19NO4S — CID 63792319

IUPAC2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CCCOc1ccccc1
InChIInChI=1S/C15H19NO4S/c1-11-16(13(10-21-11)15(18)19)14(17)8-5-9-20-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,18,19)
InChIKeyKMMFVPSVJIXKDK-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.22
Rot. Bonds6

About 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792319) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792319
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CCCOc1ccccc1
InChIInChI=1S/C15H19NO4S/c1-11-16(13(10-21-11)15(18)19)14(17)8-5-9-20-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,18,19)
InChIKeyKMMFVPSVJIXKDK-UHFFFAOYSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic 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

2-ethyl-3-(3-phenoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790936
3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 18596150
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854
3-[2-(2,4-dibromophenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792828
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792680
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63792319) is 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)CCCOc1ccccc1.
What is the InChIKey of 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KMMFVPSVJIXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-16(13(10-21-11)15(18)19)14(17)8-5-9-20-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).