(E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid

C8H8N2O3S — CID 18659165

IUPAC(E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
SMILESNc1nc(/C(C=O)=C\CC(=O)O)cs1
InChIInChI=1S/C8H8N2O3S/c9-8-10-6(4-14-8)5(3-11)1-2-7(12)13/h1,3-4H,2H2,(H2,9,10)(H,12,13)/b5-1-
InChIKeyIQGBBVFVMSCULQ-KTAJNNJTSA-N
MW212.23 g/mol
LogP0.78
Rot. Bonds4

About (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid

(E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid (PubChem CID 18659165) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
PubChem CID18659165
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name(E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
SMILESNc1nc(/C(C=O)=C\CC(=O)O)cs1
InChIInChI=1S/C8H8N2O3S/c9-8-10-6(4-14-8)5(3-11)1-2-7(12)13/h1,3-4H,2H2,(H2,9,10)(H,12,13)/b5-1-
InChIKeyIQGBBVFVMSCULQ-KTAJNNJTSA-N
XLogP0.78
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
The IUPAC name of (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid (CID 18659165) is (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid.
What is the SMILES notation for (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
The canonical SMILES for (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid is Nc1nc(/C(C=O)=C\CC(=O)O)cs1.
What is the InChIKey of (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
The InChIKey is IQGBBVFVMSCULQ-KTAJNNJTSA-N. The full InChI is InChI=1S/C8H8N2O3S/c9-8-10-6(4-14-8)5(3-11)1-2-7(12)13/h1,3-4H,2H2,(H2,9,10)(H,12,13)/b5-1-.
What are the key properties of (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
(E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid has a molecular weight of 212.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid is sourced from PubChem (CID 18659165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).