ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate

C13H11N3O4S — CID 2821817

IUPACethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc3nonc3c2)n1
InChIInChI=1S/C13H11N3O4S/c1-2-18-13(17)11-7-21-12(14-11)6-19-8-3-4-9-10(5-8)16-20-15-9/h3-5,7H,2,6H2,1H3
InChIKeyZOSAHSKFLQGYHT-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.43
Rot. Bonds5

About ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 2821817) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
PubChem CID2821817
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Nameethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc3nonc3c2)n1
InChIInChI=1S/C13H11N3O4S/c1-2-18-13(17)11-7-21-12(14-11)6-19-8-3-4-9-10(5-8)16-20-15-9/h3-5,7H,2,6H2,1H3
InChIKeyZOSAHSKFLQGYHT-UHFFFAOYSA-N
XLogP2.43
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
CID 2821822
2-benzoyloxyethyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 43056522
N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46601078
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
1-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82295832
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648475
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46649164
ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
CID 10594849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate (CID 2821817) is ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COc2ccc3nonc3c2)n1.
What is the InChIKey of ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZOSAHSKFLQGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-2-18-13(17)11-7-21-12(14-11)6-19-8-3-4-9-10(5-8)16-20-15-9/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2821817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).