ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate

C13H11N5O2S — CID 61385361

IUPACethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(-n3cnnn3)c2)cs1
InChIInChI=1S/C13H11N5O2S/c1-2-20-13(19)12-15-11(7-21-12)9-4-3-5-10(6-9)18-8-14-16-17-18/h3-8H,2H2,1H3
InChIKeyJRZKDDNCALWBND-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.96
Rot. Bonds4

About ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate

ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate (PubChem CID 61385361) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
PubChem CID61385361
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Nameethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(-n3cnnn3)c2)cs1
InChIInChI=1S/C13H11N5O2S/c1-2-20-13(19)12-15-11(7-21-12)9-4-3-5-10(6-9)18-8-14-16-17-18/h3-8H,2H2,1H3
InChIKeyJRZKDDNCALWBND-UHFFFAOYSA-N
XLogP1.96
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carbaldehyde
CID 62927731
2-(chloromethyl)-4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole
CID 62922172
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
N-tert-butyl-4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 62942366
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
4-chloro-2,5-dimethyl-N-[4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazol-2-yl]furan-3-carboxamide
CID 47082768
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 78862634
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499
ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate
CID 62393971
ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate (CID 61385361) is ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cccc(-n3cnnn3)c2)cs1.
What is the InChIKey of ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate?
The InChIKey is JRZKDDNCALWBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-2-20-13(19)12-15-11(7-21-12)9-4-3-5-10(6-9)18-8-14-16-17-18/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate has a molecular weight of 301.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 61385361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).