4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid

C14H16N2O4S — CID 82901774

IUPAC4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)C(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-9-2-4-10(5-3-9)15-12(17)13(18)16-6-7-21-8-11(16)14(19)20/h2-5,11H,6-8H2,1H3,(H,15,17)(H,19,20)
InChIKeyJNBPJZJEQGYJNZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.96
Rot. Bonds2

About 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid

4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid (PubChem CID 82901774) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid
PubChem CID82901774
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)C(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-9-2-4-10(5-3-9)15-12(17)13(18)16-6-7-21-8-11(16)14(19)20/h2-5,11H,6-8H2,1H3,(H,15,17)(H,19,20)
InChIKeyJNBPJZJEQGYJNZ-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-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

(2R)-1-[2-(4-methylanilino)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 78922047
3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43437733
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
4-[(4-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904704
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979434
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
2-[1-[2-(4-methylanilino)-2-oxoacetyl]pyrrolidin-2-yl]acetic acid
CID 61370466
(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048
3-acetyl-N-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 42744636
4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906447
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid (CID 82901774) is 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid is Cc1ccc(NC(=O)C(=O)N2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is JNBPJZJEQGYJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-2-4-10(5-3-9)15-12(17)13(18)16-6-7-21-8-11(16)14(19)20/h2-5,11H,6-8H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid?
4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylanilino)-2-oxoacetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).