ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate

C11H10ClNO2S — CID 58622425

IUPACethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H10ClNO2S/c1-2-15-11(14)6-10-13-8-5-7(12)3-4-9(8)16-10/h3-5H,2,6H2,1H3
InChIKeyWQNHAHGRGWWDNO-UHFFFAOYSA-N
MW255.73 g/mol
LogP3.06
Rot. Bonds3

About ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate

ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate (PubChem CID 58622425) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
PubChem CID58622425
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Nameethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H10ClNO2S/c1-2-15-11(14)6-10-13-8-5-7(12)3-4-9(8)16-10/h3-5H,2,6H2,1H3
InChIKeyWQNHAHGRGWWDNO-UHFFFAOYSA-N
XLogP3.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate (CID 58622425) is ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate is CCOC(=O)Cc1nc2cc(Cl)ccc2s1.
What is the InChIKey of ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate?
The InChIKey is WQNHAHGRGWWDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-2-15-11(14)6-10-13-8-5-7(12)3-4-9(8)16-10/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate?
ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate has a molecular weight of 255.73 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 58622425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).