5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid

C7H7NO3S — CID 169453092

IUPAC5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCO
InChIInChI=1S/C7H7NO3S/c9-3-1-2-5-6(7(10)11)8-4-12-5/h1-2,4,9H,3H2,(H,10,11)
InChIKeyNMYZOPQTQOLMJH-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.85
Rot. Bonds3

About 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid

5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 169453092) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid
PubChem CID169453092
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCO
InChIInChI=1S/C7H7NO3S/c9-3-1-2-5-6(7(10)11)8-4-12-5/h1-2,4,9H,3H2,(H,10,11)
InChIKeyNMYZOPQTQOLMJH-UHFFFAOYSA-N
XLogP0.85
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid (CID 169453092) is 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1C=CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NMYZOPQTQOLMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c9-3-1-2-5-6(7(10)11)8-4-12-5/h1-2,4,9H,3H2,(H,10,11).
What are the key properties of 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 185.20 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169453092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).