1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate

C16H14N2O3S — CID 3290969

IUPAC1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O3S/c1-2-20-15-11(6-5-9-17-15)16(19)21-10-14-18-12-7-3-4-8-13(12)22-14/h3-9H,2,10H2,1H3
InChIKeyJVVAIKKJZYCYFZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.45
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate

1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate (PubChem CID 3290969) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate
PubChem CID3290969
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O3S/c1-2-20-15-11(6-5-9-17-15)16(19)21-10-14-18-12-7-3-4-8-13(12)22-14/h3-9H,2,10H2,1H3
InChIKeyJVVAIKKJZYCYFZ-UHFFFAOYSA-N
XLogP3.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate 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 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate (CID 3290969) is 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate?
The InChIKey is JVVAIKKJZYCYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-20-15-11(6-5-9-17-15)16(19)21-10-14-18-12-7-3-4-8-13(12)22-14/h3-9H,2,10H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 3290969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).