4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid

C7H6ClNO3S2 — CID 130580867

IUPAC4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(SC2COC2)nc1Cl
InChIInChI=1S/C7H6ClNO3S2/c8-5-4(6(10)11)14-7(9-5)13-3-1-12-2-3/h3H,1-2H2,(H,10,11)
InChIKeyDFKCFJRKXAJSLU-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.99
Rot. Bonds3

About 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 130580867) has the molecular formula C7H6ClNO3S2 and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
PubChem CID130580867
Molecular FormulaC7H6ClNO3S2
Molecular Weight251.72 g/mol
Exact Mass250.95
IUPAC Name4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(SC2COC2)nc1Cl
InChIInChI=1S/C7H6ClNO3S2/c8-5-4(6(10)11)14-7(9-5)13-3-1-12-2-3/h3H,1-2H2,(H,10,11)
InChIKeyDFKCFJRKXAJSLU-UHFFFAOYSA-N
XLogP1.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid (CID 130580867) is 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(SC2COC2)nc1Cl.
What is the InChIKey of 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DFKCFJRKXAJSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3S2/c8-5-4(6(10)11)14-7(9-5)13-3-1-12-2-3/h3H,1-2H2,(H,10,11).
What are the key properties of 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 251.72 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 130580867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).