5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C11H15N3O4S2 — CID 79402471

IUPAC5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCSCC(N)=O)c1C(=O)O
InChIInChI=1S/C11H15N3O4S2/c1-6-9(11(17)18)10(20-13-6)14(2)8(16)3-4-19-5-7(12)15/h3-5H2,1-2H3,(H2,12,15)(H,17,18)
InChIKeyNKXNQNUXHUIWJL-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.72
Rot. Bonds7

About 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402471) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402471
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCSCC(N)=O)c1C(=O)O
InChIInChI=1S/C11H15N3O4S2/c1-6-9(11(17)18)10(20-13-6)14(2)8(16)3-4-19-5-7(12)15/h3-5H2,1-2H3,(H2,12,15)(H,17,18)
InChIKeyNKXNQNUXHUIWJL-UHFFFAOYSA-N
XLogP0.72
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402471) is 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CCSCC(N)=O)c1C(=O)O.
What is the InChIKey of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is NKXNQNUXHUIWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-6-9(11(17)18)10(20-13-6)14(2)8(16)3-4-19-5-7(12)15/h3-5H2,1-2H3,(H2,12,15)(H,17,18).
What are the key properties of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).