3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid

C14H16N2O4S — CID 43359216

IUPAC3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-9-2-4-10(5-3-9)13(18)15-6-12(17)16-8-21-7-11(16)14(19)20/h2-5,11H,6-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyHFIOPTSAMYXKEC-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.71
Rot. Bonds4

About 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359216) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359216
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-9-2-4-10(5-3-9)13(18)15-6-12(17)16-8-21-7-11(16)14(19)20/h2-5,11H,6-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyHFIOPTSAMYXKEC-UHFFFAOYSA-N
XLogP0.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[2-(thiophene-2-carbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144843
3-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359457
3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172225
3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43437733
3-[2-[(2-aminoacetyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61159117
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylbenzamide
CID 43391737
3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 82962457
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 70534232
N-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 102737920
3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359237

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359216) is 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C(=O)NCC(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HFIOPTSAMYXKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-2-4-10(5-3-9)13(18)15-6-12(17)16-8-21-7-11(16)14(19)20/h2-5,11H,6-8H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).