2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid

C9H12N2O2S — CID 103267915

IUPAC2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid
SMILESCC(=CCNCc1cncs1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-7(9(12)13)2-3-10-4-8-5-11-6-14-8/h2,5-6,10H,3-4H2,1H3,(H,12,13)
InChIKeyWFUFIDYQWUULFE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.26
Rot. Bonds5

About 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid

2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid (PubChem CID 103267915) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid
PubChem CID103267915
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid
SMILESCC(=CCNCc1cncs1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-7(9(12)13)2-3-10-4-8-5-11-6-14-8/h2,5-6,10H,3-4H2,1H3,(H,12,13)
InChIKeyWFUFIDYQWUULFE-UHFFFAOYSA-N
XLogP1.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
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'}

Analyze 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic 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

(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole
CID 162304975
3-[(2-Methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 60941887
3-[(2-Ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 60982152
4-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 61280813
2-Methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 61282779
4-(1,3-Thiazol-5-ylmethylamino)butanoic acid
CID 62758336
3-(1,3-Thiazol-5-ylmethylamino)propanoic acid
CID 62760900
3-[(2-Tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 63120707
2,3-Dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992250
2,3-Dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 76992576
2,3-Dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 76992697
(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 82238065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid (CID 103267915) is 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid is CC(=CCNCc1cncs1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid?
The InChIKey is WFUFIDYQWUULFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7(9(12)13)2-3-10-4-8-5-11-6-14-8/h2,5-6,10H,3-4H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid?
2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 103267915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).