2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid

C9H12N2O3S — CID 106382385

IUPAC2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCC(=CCNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6(8(12)13)2-3-10-4-7-5-15-9(14)11-7/h2,5,10H,3-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyGYQYGFMXAGRKJP-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.56
Rot. Bonds5

About 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid

2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (PubChem CID 106382385) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
PubChem CID106382385
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCC(=CCNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6(8(12)13)2-3-10-4-7-5-15-9(14)11-7/h2,5,10H,3-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyGYQYGFMXAGRKJP-UHFFFAOYSA-N
XLogP0.56
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (CID 106382385) is 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is CC(=CCNCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The InChIKey is GYQYGFMXAGRKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(8(12)13)2-3-10-4-7-5-15-9(14)11-7/h2,5,10H,3-4H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106382385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).