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

C7H7NO2S — CID 70047021

IUPAC(E)-4-(1,2-thiazol-5-yl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccns1
InChIInChI=1S/C7H7NO2S/c9-7(10)3-1-2-6-4-5-8-11-6/h1-2,4-5H,3H2,(H,9,10)/b2-1+
InChIKeyVHABQMJQVSVXLO-OWOJBTEDSA-N
MW169.21 g/mol
LogP1.63
Rot. Bonds3

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

(E)-4-(1,2-thiazol-5-yl)but-3-enoic acid (PubChem CID 70047021) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,2-thiazol-5-yl)but-3-enoic acid
PubChem CID70047021
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name(E)-4-(1,2-thiazol-5-yl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccns1
InChIInChI=1S/C7H7NO2S/c9-7(10)3-1-2-6-4-5-8-11-6/h1-2,4-5H,3H2,(H,9,10)/b2-1+
InChIKeyVHABQMJQVSVXLO-OWOJBTEDSA-N
XLogP1.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid?
The IUPAC name of (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid (CID 70047021) is (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid?
The canonical SMILES for (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid is O=C(O)C/C=C/c1ccns1.
What is the InChIKey of (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid?
The InChIKey is VHABQMJQVSVXLO-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H7NO2S/c9-7(10)3-1-2-6-4-5-8-11-6/h1-2,4-5H,3H2,(H,9,10)/b2-1+.
What are the key properties of (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid?
(E)-4-(1,2-thiazol-5-yl)but-3-enoic acid has a molecular weight of 169.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,2-thiazol-5-yl)but-3-enoic acid is sourced from PubChem (CID 70047021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).