methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate

C17H14N2O2S — CID 71450672

IUPACmethyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cccc(-c2csc(N)n2)c1
InChIInChI=1S/C17H14N2O2S/c1-21-16(20)14-8-3-2-7-13(14)11-5-4-6-12(9-11)15-10-22-17(18)19-15/h2-10H,1H3,(H2,18,19)
InChIKeyGLYFULNGLBVYJL-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.85
Rot. Bonds3

About methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate

methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate (PubChem CID 71450672) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
PubChem CID71450672
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Namemethyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cccc(-c2csc(N)n2)c1
InChIInChI=1S/C17H14N2O2S/c1-21-16(20)14-8-3-2-7-13(14)11-5-4-6-12(9-11)15-10-22-17(18)19-15/h2-10H,1H3,(H2,18,19)
InChIKeyGLYFULNGLBVYJL-UHFFFAOYSA-N
XLogP3.85
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The IUPAC name of methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate (CID 71450672) is methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The canonical SMILES for methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate is COC(=O)c1ccccc1-c1cccc(-c2csc(N)n2)c1.
What is the InChIKey of methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The InChIKey is GLYFULNGLBVYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-16(20)14-8-3-2-7-13(14)11-5-4-6-12(9-11)15-10-22-17(18)19-15/h2-10H,1H3,(H2,18,19).
What are the key properties of methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate has a molecular weight of 310.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate is sourced from PubChem (CID 71450672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).