methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate

C13H12ClNO2S — CID 86683500

IUPACmethyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnc(C)s2)cc1Cl
InChIInChI=1S/C13H12ClNO2S/c1-8-15-7-12(18-8)10-4-3-9(11(14)5-10)6-13(16)17-2/h3-5,7H,6H2,1-2H3
InChIKeyJQPYPZGBAKUETD-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.49
Rot. Bonds3

About methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate

methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate (PubChem CID 86683500) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate
PubChem CID86683500
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Namemethyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnc(C)s2)cc1Cl
InChIInChI=1S/C13H12ClNO2S/c1-8-15-7-12(18-8)10-4-3-9(11(14)5-10)6-13(16)17-2/h3-5,7H,6H2,1-2H3
InChIKeyJQPYPZGBAKUETD-UHFFFAOYSA-N
XLogP3.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate?
The IUPAC name of methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate (CID 86683500) is methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate is COC(=O)Cc1ccc(-c2cnc(C)s2)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate?
The InChIKey is JQPYPZGBAKUETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-15-7-12(18-8)10-4-3-9(11(14)5-10)6-13(16)17-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate?
methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate has a molecular weight of 281.76 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]acetate is sourced from PubChem (CID 86683500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).