(2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate

C14H13N3O2S — CID 57379733

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate
SMILESN#CCCc1cccc(C(=O)OCc2csc(N)n2)c1
InChIInChI=1S/C14H13N3O2S/c15-6-2-4-10-3-1-5-11(7-10)13(18)19-8-12-9-20-14(16)17-12/h1,3,5,7,9H,2,4,8H2,(H2,16,17)
InChIKeyLPYZSWIBDBTPKH-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.54
Rot. Bonds5

About (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate

(2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate (PubChem CID 57379733) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate
PubChem CID57379733
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate
SMILESN#CCCc1cccc(C(=O)OCc2csc(N)n2)c1
InChIInChI=1S/C14H13N3O2S/c15-6-2-4-10-3-1-5-11(7-10)13(18)19-8-12-9-20-14(16)17-12/h1,3,5,7,9H,2,4,8H2,(H2,16,17)
InChIKeyLPYZSWIBDBTPKH-UHFFFAOYSA-N
XLogP2.54
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)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 (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate (CID 57379733) is (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate is N#CCCc1cccc(C(=O)OCc2csc(N)n2)c1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate?
The InChIKey is LPYZSWIBDBTPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-6-2-4-10-3-1-5-11(7-10)13(18)19-8-12-9-20-14(16)17-12/h1,3,5,7,9H,2,4,8H2,(H2,16,17).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate?
(2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate has a molecular weight of 287.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)methyl 3-(2-cyanoethyl)benzoate is sourced from PubChem (CID 57379733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).