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

C9H12N2O3S — CID 106382384

IUPAC3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-6(2-8(12)13)3-10-4-7-5-15-9(14)11-7/h2,5,10H,3-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyPOBOOFMOQPFJPY-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.56
Rot. Bonds5

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

3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (PubChem CID 106382384) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
PubChem CID106382384
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-6(2-8(12)13)3-10-4-7-5-15-9(14)11-7/h2,5,10H,3-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyPOBOOFMOQPFJPY-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

3-Methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid
CID 77005793
2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106379548
(E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106379553
2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106382346
methyl 2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
CID 106382353
2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid
CID 106382355
(E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106382379
2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106382385

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (CID 106382384) is 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is CC(=CC(=O)O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The InChIKey is POBOOFMOQPFJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(2-8(12)13)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 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
3-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 3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106382384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).