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

C8H10N2O3S — CID 106382379

IUPAC(E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1csc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c11-7(12)2-1-3-9-4-6-5-14-8(13)10-6/h1-2,5,9H,3-4H2,(H,10,13)(H,11,12)/b2-1+
InChIKeyOQMSFEICGHGFRC-OWOJBTEDSA-N
MW214.25 g/mol
LogP0.17
Rot. Bonds5

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

(E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (PubChem CID 106382379) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
PubChem CID106382379
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name(E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1csc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c11-7(12)2-1-3-9-4-6-5-14-8(13)10-6/h1-2,5,9H,3-4H2,(H,10,13)(H,11,12)/b2-1+
InChIKeyOQMSFEICGHGFRC-OWOJBTEDSA-N
XLogP0.17
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.17
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'}

Analyze (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (CID 106382379) is (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is O=C(O)/C=C/CNCc1csc(=O)[nH]1.
What is the InChIKey of (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The InChIKey is OQMSFEICGHGFRC-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10N2O3S/c11-7(12)2-1-3-9-4-6-5-14-8(13)10-6/h1-2,5,9H,3-4H2,(H,10,13)(H,11,12)/b2-1+.
What are the key properties of (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
(E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106382379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).