(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'}

Analyze (E)-2-amino-4-(1,3-thiazol-2-yl)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

Related Compounds

(Z)-2-amino-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 70407075
3-(1,3-thiazol-2-yl)propanamide
CID 45121787
2-(1,3-thiazol-2-ylmethyl)prop-2-enamide
CID 57004643
molecular hydrogen;1,3-thiazol-2-ylmethyl carbamate
CID 143737487
2-(1,3-thiazol-2-ylmethylsulfanyl)acetamide
CID 56981215
2-[(2-amino-2-oxoethyl)-(1,3-thiazol-2-ylmethyl)amino]acetic acid
CID 107440499
1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 103453622
1,3-thiazol-2-amine;urea
CID 87216573
4-(1,3-thiazol-2-yl)but-2-ynoic acid
CID 79824854
N-methyl-N-(1,3-thiazol-2-ylmethyl)prop-2-ynamide
CID 130614901
2-(1,3-thiazol-2-ylmethylamino)ethylurea
CID 83110656
(2R)-2-amino-2-(1,3-thiazol-2-yl)propanoic acid
CID 66644727

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).