(2-chloro-1,3-benzothiazol-6-yl) acetate

C9H6ClNO2S — CID 14749844

IUPAC(2-chloro-1,3-benzothiazol-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C9H6ClNO2S/c1-5(12)13-6-2-3-7-8(4-6)14-9(10)11-7/h2-4H,1H3
InChIKeyOUKRILDRCYJTBX-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.88
Rot. Bonds1

About (2-chloro-1,3-benzothiazol-6-yl) acetate

(2-chloro-1,3-benzothiazol-6-yl) acetate (PubChem CID 14749844) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is (2-chloro-1,3-benzothiazol-6-yl) acetate.

Molecular Properties

Compound Name(2-chloro-1,3-benzothiazol-6-yl) acetate
PubChem CID14749844
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name(2-chloro-1,3-benzothiazol-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C9H6ClNO2S/c1-5(12)13-6-2-3-7-8(4-6)14-9(10)11-7/h2-4H,1H3
InChIKeyOUKRILDRCYJTBX-UHFFFAOYSA-N
XLogP2.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-benzothiazol-6-yl) acetate?
The IUPAC name of (2-chloro-1,3-benzothiazol-6-yl) acetate (CID 14749844) is (2-chloro-1,3-benzothiazol-6-yl) acetate.
What is the SMILES notation for (2-chloro-1,3-benzothiazol-6-yl) acetate?
The canonical SMILES for (2-chloro-1,3-benzothiazol-6-yl) acetate is CC(=O)Oc1ccc2nc(Cl)sc2c1.
What is the InChIKey of (2-chloro-1,3-benzothiazol-6-yl) acetate?
The InChIKey is OUKRILDRCYJTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-5(12)13-6-2-3-7-8(4-6)14-9(10)11-7/h2-4H,1H3.
What are the key properties of (2-chloro-1,3-benzothiazol-6-yl) acetate?
(2-chloro-1,3-benzothiazol-6-yl) acetate has a molecular weight of 227.67 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-benzothiazol-6-yl) acetate is sourced from PubChem (CID 14749844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).