4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid

C7H5NO2S2 — CID 169486285

IUPAC4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(C#CCS)cs1
InChIInChI=1S/C7H5NO2S2/c9-7(10)6-8-5(4-12-6)2-1-3-11/h4,11H,3H2,(H,9,10)
InChIKeyDMXGRRJLJAJSRE-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.12
Rot. Bonds1

About 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid

4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 169486285) has the molecular formula C7H5NO2S2 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid
PubChem CID169486285
Molecular FormulaC7H5NO2S2
Molecular Weight199.26 g/mol
Exact Mass198.98
IUPAC Name4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(C#CCS)cs1
InChIInChI=1S/C7H5NO2S2/c9-7(10)6-8-5(4-12-6)2-1-3-11/h4,11H,3H2,(H,9,10)
InChIKeyDMXGRRJLJAJSRE-UHFFFAOYSA-N
XLogP1.12
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid (CID 169486285) is 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(C#CCS)cs1.
What is the InChIKey of 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is DMXGRRJLJAJSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S2/c9-7(10)6-8-5(4-12-6)2-1-3-11/h4,11H,3H2,(H,9,10).
What are the key properties of 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid?
4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 199.26 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylprop-1-ynyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 169486285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).