ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate

C12H12ClN3O2S — CID 126834081

IUPACethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C=Cc2ncc(Cl)n2C)n1
InChIInChI=1S/C12H12ClN3O2S/c1-3-18-12(17)8-7-19-11(15-8)5-4-10-14-6-9(13)16(10)2/h4-7H,3H2,1-2H3
InChIKeyDFFUZDLIMBMNHT-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.88
Rot. Bonds4

About ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate (PubChem CID 126834081) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate
PubChem CID126834081
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Nameethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C=Cc2ncc(Cl)n2C)n1
InChIInChI=1S/C12H12ClN3O2S/c1-3-18-12(17)8-7-19-11(15-8)5-4-10-14-6-9(13)16(10)2/h4-7H,3H2,1-2H3
InChIKeyDFFUZDLIMBMNHT-UHFFFAOYSA-N
XLogP2.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 136542662
methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170796197
ethyl 2-[(6-chloro-4,5-dimethylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
CID 155592978
ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate
CID 145466222
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
(5-chloro-1-methylimidazol-2-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 86913932
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-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 115422116
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide
CID 11543841
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170499206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate (CID 126834081) is ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C=Cc2ncc(Cl)n2C)n1.
What is the InChIKey of ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DFFUZDLIMBMNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-3-18-12(17)8-7-19-11(15-8)5-4-10-14-6-9(13)16(10)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 297.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126834081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).