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

C12H9N3O2S — CID 57379734

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate
SMILESN#Cc1ccccc1C(=O)OCc1csc(N)n1
InChIInChI=1S/C12H9N3O2S/c13-5-8-3-1-2-4-10(8)11(16)17-6-9-7-18-12(14)15-9/h1-4,7H,6H2,(H2,14,15)
InChIKeyDZAPVDNNWPQNLI-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.95
Rot. Bonds3

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

(2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate (PubChem CID 57379734) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate
PubChem CID57379734
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate
SMILESN#Cc1ccccc1C(=O)OCc1csc(N)n1
InChIInChI=1S/C12H9N3O2S/c13-5-8-3-1-2-4-10(8)11(16)17-6-9-7-18-12(14)15-9/h1-4,7H,6H2,(H2,14,15)
InChIKeyDZAPVDNNWPQNLI-UHFFFAOYSA-N
XLogP1.95
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate (CID 57379734) is (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate is N#Cc1ccccc1C(=O)OCc1csc(N)n1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate?
The InChIKey is DZAPVDNNWPQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-5-8-3-1-2-4-10(8)11(16)17-6-9-7-18-12(14)15-9/h1-4,7H,6H2,(H2,14,15).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate?
(2-amino-1,3-thiazol-4-yl)methyl 2-cyanobenzoate has a molecular weight of 259.29 g/mol, XLogP of 1.95, 3 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 2-cyanobenzoate is sourced from PubChem (CID 57379734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).