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

C10H14N2O3S — CID 106382346

IUPAC2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-2-7(9(13)14)3-4-11-5-8-6-16-10(15)12-8/h3,6,11H,2,4-5H2,1H3,(H,12,15)(H,13,14)
InChIKeyIBIAHRZNEOXOOW-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.95
Rot. Bonds6

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

2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (PubChem CID 106382346) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
PubChem CID106382346
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-2-7(9(13)14)3-4-11-5-8-6-16-10(15)12-8/h3,6,11H,2,4-5H2,1H3,(H,12,15)(H,13,14)
InChIKeyIBIAHRZNEOXOOW-UHFFFAOYSA-N
XLogP0.95
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.95
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-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (CID 106382346) is 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is CCC(=CCNCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The InChIKey is IBIAHRZNEOXOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-2-7(9(13)14)3-4-11-5-8-6-16-10(15)12-8/h3,6,11H,2,4-5H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid has a molecular weight of 242.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106382346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).