[2-(chloromethyl)-1,3-thiazol-4-yl] acetate

C6H6ClNO2S — CID 174689931

IUPAC[2-(chloromethyl)-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1csc(CCl)n1
InChIInChI=1S/C6H6ClNO2S/c1-4(9)10-5-3-11-6(2-7)8-5/h3H,2H2,1H3
InChIKeyNLZPGKMGWJXEQX-UHFFFAOYSA-N
MW191.64 g/mol
LogP1.81
Rot. Bonds2

About [2-(chloromethyl)-1,3-thiazol-4-yl] acetate

[2-(chloromethyl)-1,3-thiazol-4-yl] acetate (PubChem CID 174689931) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is [2-(chloromethyl)-1,3-thiazol-4-yl] acetate.

Molecular Properties

Compound Name[2-(chloromethyl)-1,3-thiazol-4-yl] acetate
PubChem CID174689931
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Name[2-(chloromethyl)-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1csc(CCl)n1
InChIInChI=1S/C6H6ClNO2S/c1-4(9)10-5-3-11-6(2-7)8-5/h3H,2H2,1H3
InChIKeyNLZPGKMGWJXEQX-UHFFFAOYSA-N
XLogP1.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-1,3-thiazol-4-yl] acetate?
The IUPAC name of [2-(chloromethyl)-1,3-thiazol-4-yl] acetate (CID 174689931) is [2-(chloromethyl)-1,3-thiazol-4-yl] acetate.
What is the SMILES notation for [2-(chloromethyl)-1,3-thiazol-4-yl] acetate?
The canonical SMILES for [2-(chloromethyl)-1,3-thiazol-4-yl] acetate is CC(=O)Oc1csc(CCl)n1.
What is the InChIKey of [2-(chloromethyl)-1,3-thiazol-4-yl] acetate?
The InChIKey is NLZPGKMGWJXEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c1-4(9)10-5-3-11-6(2-7)8-5/h3H,2H2,1H3.
What are the key properties of [2-(chloromethyl)-1,3-thiazol-4-yl] acetate?
[2-(chloromethyl)-1,3-thiazol-4-yl] acetate has a molecular weight of 191.64 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-1,3-thiazol-4-yl] acetate is sourced from PubChem (CID 174689931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).