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

C6H6N2O2S — CID 55255491

IUPAC(E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESNc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C6H6N2O2S/c7-6-8-3-4(11-6)1-2-5(9)10/h1-3H,(H2,7,8)(H,9,10)/b2-1+
InChIKeyKWQIJEYMXFQASO-OWOJBTEDSA-N
MW170.19 g/mol
LogP0.82
Rot. Bonds2

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

(E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 55255491) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID55255491
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name(E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESNc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C6H6N2O2S/c7-6-8-3-4(11-6)1-2-5(9)10/h1-3H,(H2,7,8)(H,9,10)/b2-1+
InChIKeyKWQIJEYMXFQASO-OWOJBTEDSA-N
XLogP0.82
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.82
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)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid (CID 55255491) is (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid is Nc1ncc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is KWQIJEYMXFQASO-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6N2O2S/c7-6-8-3-4(11-6)1-2-5(9)10/h1-3H,(H2,7,8)(H,9,10)/b2-1+.
What are the key properties of (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 170.19 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 55255491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).