2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid

C8H9NO3S — CID 170476297

IUPAC2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C=CCCO)s1
InChIInChI=1S/C8H9NO3S/c10-4-2-1-3-7-9-5-6(13-7)8(11)12/h1,3,5,10H,2,4H2,(H,11,12)
InChIKeyCFSADPUCWQNDDA-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.24
Rot. Bonds4

About 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid

2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 170476297) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid
PubChem CID170476297
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C=CCCO)s1
InChIInChI=1S/C8H9NO3S/c10-4-2-1-3-7-9-5-6(13-7)8(11)12/h1,3,5,10H,2,4H2,(H,11,12)
InChIKeyCFSADPUCWQNDDA-UHFFFAOYSA-N
XLogP1.24
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid (CID 170476297) is 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C=CCCO)s1.
What is the InChIKey of 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is CFSADPUCWQNDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-4-2-1-3-7-9-5-6(13-7)8(11)12/h1,3,5,10H,2,4H2,(H,11,12).
What are the key properties of 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid?
2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 170476297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).