2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid

C10H14N2O2S — CID 103243263

IUPAC2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
SMILESCC(=CCNCc1cnc(C)s1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-7(10(13)14)3-4-11-5-9-6-12-8(2)15-9/h3,6,11H,4-5H2,1-2H3,(H,13,14)
InChIKeyAZWQELAFUAKBMW-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.57
Rot. Bonds5

About 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid

2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid (PubChem CID 103243263) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
PubChem CID103243263
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
SMILESCC(=CCNCc1cnc(C)s1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-7(10(13)14)3-4-11-5-9-6-12-8(2)15-9/h3,6,11H,4-5H2,1-2H3,(H,13,14)
InChIKeyAZWQELAFUAKBMW-UHFFFAOYSA-N
XLogP1.57
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid (CID 103243263) is 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid is CC(=CCNCc1cnc(C)s1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid?
The InChIKey is AZWQELAFUAKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(10(13)14)3-4-11-5-9-6-12-8(2)15-9/h3,6,11H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid?
2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103243263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).