propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate

C14H16N2O2S — CID 16778527

IUPACpropyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate
SMILESCCCOC(=O)c1ccc(Cc2cnc(N)s2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-7-18-13(17)11-5-3-10(4-6-11)8-12-9-16-14(15)19-12/h3-6,9H,2,7-8H2,1H3,(H2,15,16)
InChIKeyLZEGREKQIAAMFJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.88
Rot. Bonds5

About propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate

propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate (PubChem CID 16778527) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate
PubChem CID16778527
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namepropyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate
SMILESCCCOC(=O)c1ccc(Cc2cnc(N)s2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-7-18-13(17)11-5-3-10(4-6-11)8-12-9-16-14(15)19-12/h3-6,9H,2,7-8H2,1H3,(H2,15,16)
InChIKeyLZEGREKQIAAMFJ-UHFFFAOYSA-N
XLogP2.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate?
The IUPAC name of propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate (CID 16778527) is propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate.
What is the SMILES notation for propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate?
The canonical SMILES for propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate is CCCOC(=O)c1ccc(Cc2cnc(N)s2)cc1.
What is the InChIKey of propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate?
The InChIKey is LZEGREKQIAAMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-7-18-13(17)11-5-3-10(4-6-11)8-12-9-16-14(15)19-12/h3-6,9H,2,7-8H2,1H3,(H2,15,16).
What are the key properties of propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate?
propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate has a molecular weight of 276.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate is sourced from PubChem (CID 16778527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).