ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate

C26H21N3O3S — CID 44583568

IUPACethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc3nc(-c4ccc(OCc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C26H21N3O3S/c1-2-31-25(30)21-10-8-19(9-11-21)23-17-33-26-27-24(28-29(23)26)20-12-14-22(15-13-20)32-16-18-6-4-3-5-7-18/h3-15,17H,2,16H2,1H3
InChIKeyDTNHTQNHTNGKBX-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.88
Rot. Bonds7

About ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate

ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate (PubChem CID 44583568) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate
PubChem CID44583568
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Nameethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc3nc(-c4ccc(OCc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C26H21N3O3S/c1-2-31-25(30)21-10-8-19(9-11-21)23-17-33-26-27-24(28-29(23)26)20-12-14-22(15-13-20)32-16-18-6-4-3-5-7-18/h3-15,17H,2,16H2,1H3
InChIKeyDTNHTQNHTNGKBX-UHFFFAOYSA-N
XLogP5.88
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate (CID 44583568) is ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate is CCOC(=O)c1ccc(-c2csc3nc(-c4ccc(OCc5ccccc5)cc4)nn23)cc1.
What is the InChIKey of ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate?
The InChIKey is DTNHTQNHTNGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-2-31-25(30)21-10-8-19(9-11-21)23-17-33-26-27-24(28-29(23)26)20-12-14-22(15-13-20)32-16-18-6-4-3-5-7-18/h3-15,17H,2,16H2,1H3.
What are the key properties of ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate?
ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate has a molecular weight of 455.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate is sourced from PubChem (CID 44583568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).