ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate

C13H12N6O2S — CID 175364883

IUPACethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccnc(-c3nn[nH]n3)c2)nc1C
InChIInChI=1S/C13H12N6O2S/c1-3-21-13(20)10-7(2)15-12(22-10)8-4-5-14-9(6-8)11-16-18-19-17-11/h4-6H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyLNYJSMTVZXAWLV-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.87
Rot. Bonds4

About ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate (PubChem CID 175364883) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate
PubChem CID175364883
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Nameethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccnc(-c3nn[nH]n3)c2)nc1C
InChIInChI=1S/C13H12N6O2S/c1-3-21-13(20)10-7(2)15-12(22-10)8-4-5-14-9(6-8)11-16-18-19-17-11/h4-6H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyLNYJSMTVZXAWLV-UHFFFAOYSA-N
XLogP1.87
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxylate
CID 2740342
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 33116359
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 116887456
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate (CID 175364883) is ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccnc(-c3nn[nH]n3)c2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is LNYJSMTVZXAWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-3-21-13(20)10-7(2)15-12(22-10)8-4-5-14-9(6-8)11-16-18-19-17-11/h4-6H,3H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 175364883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).