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

C8H9NO3S — CID 170476296

IUPAC5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCCO
InChIInChI=1S/C8H9NO3S/c10-4-2-1-3-6-7(8(11)12)9-5-13-6/h1,3,5,10H,2,4H2,(H,11,12)
InChIKeyDBISCYFSGAQLHW-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.24
Rot. Bonds4

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

5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 170476296) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid
PubChem CID170476296
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C=CCCO
InChIInChI=1S/C8H9NO3S/c10-4-2-1-3-6-7(8(11)12)9-5-13-6/h1,3,5,10H,2,4H2,(H,11,12)
InChIKeyDBISCYFSGAQLHW-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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Related Compounds

5-(4-sulfanylbut-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 170478054
5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170495505
5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
CID 174437108
3-amino-5-(4-hydroxybut-1-enyl)pyridine-2-carboxylic acid
CID 170476900
5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 82068963
5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
CID 82405580
5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
5-(2,3-dihydro-1H-inden-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107853950
methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate
CID 68598838
5-(2-tritylsulfanylethenyl)-1,3-thiazole-4-carboxamide
CID 68598433
2-fluoro-6-(4-hydroxybut-1-enyl)benzoic acid
CID 170476801
5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631295

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid (CID 170476296) is 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1C=CCCO.
What is the InChIKey of 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is DBISCYFSGAQLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-4-2-1-3-6-7(8(11)12)9-5-13-6/h1,3,5,10H,2,4H2,(H,11,12).
What are the key properties of 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid?
5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-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 5-(4-hydroxybut-1-enyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170476296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).