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

C7H8N2O2S — CID 104830981

IUPAC(E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid
SMILESN/C(=C/Cc1nccs1)C(=O)O
InChIInChI=1S/C7H8N2O2S/c8-5(7(10)11)1-2-6-9-3-4-12-6/h1,3-4H,2,8H2,(H,10,11)/b5-1+
InChIKeyNECWHLDRIGRUGY-ORCRQEGFSA-N
MW184.22 g/mol
LogP0.61
Rot. Bonds3

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

(E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid (PubChem CID 104830981) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid
PubChem CID104830981
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name(E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid
SMILESN/C(=C/Cc1nccs1)C(=O)O
InChIInChI=1S/C7H8N2O2S/c8-5(7(10)11)1-2-6-9-3-4-12-6/h1,3-4H,2,8H2,(H,10,11)/b5-1+
InChIKeyNECWHLDRIGRUGY-ORCRQEGFSA-N
XLogP0.61
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
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)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid?
The IUPAC name of (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid (CID 104830981) is (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid is N/C(=C/Cc1nccs1)C(=O)O.
What is the InChIKey of (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid?
The InChIKey is NECWHLDRIGRUGY-ORCRQEGFSA-N. The full InChI is InChI=1S/C7H8N2O2S/c8-5(7(10)11)1-2-6-9-3-4-12-6/h1,3-4H,2,8H2,(H,10,11)/b5-1+.
What are the key properties of (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid?
(E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid has a molecular weight of 184.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-(1,3-thiazol-2-yl)but-2-enoic acid is sourced from PubChem (CID 104830981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).