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

C9H9NO3S2 — CID 169456940

IUPAC5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)SCC=Cc1scnc1C(=O)O
InChIInChI=1S/C9H9NO3S2/c1-6(11)14-4-2-3-7-8(9(12)13)10-5-15-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyZUJNPRLDFGWUOH-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.13
Rot. Bonds4

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

5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 169456940) has the molecular formula C9H9NO3S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
PubChem CID169456940
Molecular FormulaC9H9NO3S2
Molecular Weight243.31 g/mol
Exact Mass243.00
IUPAC Name5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)SCC=Cc1scnc1C(=O)O
InChIInChI=1S/C9H9NO3S2/c1-6(11)14-4-2-3-7-8(9(12)13)10-5-15-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyZUJNPRLDFGWUOH-UHFFFAOYSA-N
XLogP2.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid (CID 169456940) is 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid is CC(=O)SCC=Cc1scnc1C(=O)O.
What is the InChIKey of 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZUJNPRLDFGWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S2/c1-6(11)14-4-2-3-7-8(9(12)13)10-5-15-7/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169456940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).