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

C18H16N2O2S — CID 71452501

IUPACethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2csc(N)n2)c1
InChIInChI=1S/C18H16N2O2S/c1-2-22-17(21)13-7-5-6-12(10-13)14-8-3-4-9-15(14)16-11-23-18(19)20-16/h3-11H,2H2,1H3,(H2,19,20)
InChIKeyDECSUJOMETXPTK-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.24
Rot. Bonds4

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

ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate (PubChem CID 71452501) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
PubChem CID71452501
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Nameethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2csc(N)n2)c1
InChIInChI=1S/C18H16N2O2S/c1-2-22-17(21)13-7-5-6-12(10-13)14-8-3-4-9-15(14)16-11-23-18(19)20-16/h3-11H,2H2,1H3,(H2,19,20)
InChIKeyDECSUJOMETXPTK-UHFFFAOYSA-N
XLogP4.24
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The IUPAC name of ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate (CID 71452501) is ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The canonical SMILES for ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate is CCOC(=O)c1cccc(-c2ccccc2-c2csc(N)n2)c1.
What is the InChIKey of ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The InChIKey is DECSUJOMETXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-22-17(21)13-7-5-6-12(10-13)14-8-3-4-9-15(14)16-11-23-18(19)20-16/h3-11H,2H2,1H3,(H2,19,20).
What are the key properties of ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate has a molecular weight of 324.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate is sourced from PubChem (CID 71452501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).