3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C15H20N2O3S — CID 65350404

IUPAC3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C15H20N2O3S/c1-9(2)14-17(12(8-21-14)15(19)20)13(18)7-10-4-3-5-11(16)6-10/h3-6,9,12,14H,7-8,16H2,1-2H3,(H,19,20)
InChIKeyRCWRAKVKXDWCRT-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.82
Rot. Bonds4

About 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 65350404) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID65350404
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C15H20N2O3S/c1-9(2)14-17(12(8-21-14)15(19)20)13(18)7-10-4-3-5-11(16)6-10/h3-6,9,12,14H,7-8,16H2,1-2H3,(H,19,20)
InChIKeyRCWRAKVKXDWCRT-UHFFFAOYSA-N
XLogP1.82
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779623
3-[2-(3-aminophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65350357
2-propan-2-yl-3-(2-pyridin-4-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780136
3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780328
3-[2-(2-hydroxyphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 80721584
3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780312
2-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43831264
(2S,4S)-3-(3-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 7361288
1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349873
3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792230
3-[2-(2-aminoethoxy)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 79479655
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033230

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 65350404) is 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)Cc1cccc(N)c1.
What is the InChIKey of 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RCWRAKVKXDWCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9(2)14-17(12(8-21-14)15(19)20)13(18)7-10-4-3-5-11(16)6-10/h3-6,9,12,14H,7-8,16H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 65350404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).