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

C8H8N2O4S — CID 106379553

IUPAC(E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H8N2O4S/c11-6(1-2-7(12)13)9-3-5-4-15-8(14)10-5/h1-2,4H,3H2,(H,9,11)(H,10,14)(H,12,13)/b2-1+
InChIKeyTUAGTANINJMWMQ-OWOJBTEDSA-N
MW228.23 g/mol
LogP-0.31
Rot. Bonds4

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

(E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (PubChem CID 106379553) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
PubChem CID106379553
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name(E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H8N2O4S/c11-6(1-2-7(12)13)9-3-5-4-15-8(14)10-5/h1-2,4H,3H2,(H,9,11)(H,10,14)(H,12,13)/b2-1+
InChIKeyTUAGTANINJMWMQ-OWOJBTEDSA-N
XLogP-0.31
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (CID 106379553) is (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is O=C(O)/C=C/C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The InChIKey is TUAGTANINJMWMQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H8N2O4S/c11-6(1-2-7(12)13)9-3-5-4-15-8(14)10-5/h1-2,4H,3H2,(H,9,11)(H,10,14)(H,12,13)/b2-1+.
What are the key properties of (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
(E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid has a molecular weight of 228.23 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106379553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).