ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate

C12H14BrN3O4S2 — CID 158338935

IUPACethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Br)n1.CCOC(=O)c1csc(N)n1
InChIInChI=1S/C6H6BrNO2S.C6H8N2O2S/c2*1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3;3H,2H2,1H3,(H2,7,8)
InChIKeyGQXRBKVFSMNSTB-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate

ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate (PubChem CID 158338935) has the molecular formula C12H14BrN3O4S2 and a molecular weight of 408.30 g/mol. Its IUPAC name is ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
PubChem CID158338935
Molecular FormulaC12H14BrN3O4S2
Molecular Weight408.30 g/mol
Exact Mass406.96
IUPAC Nameethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Br)n1.CCOC(=O)c1csc(N)n1
InChIInChI=1S/C6H6BrNO2S.C6H8N2O2S/c2*1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3;3H,2H2,1H3,(H2,7,8)
InChIKeyGQXRBKVFSMNSTB-UHFFFAOYSA-N
XLogP2.98
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 2-amino-1,3-thiazole-4-carboxylate
CID 58670395
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158501248
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-ethynyl-1,3-thiazole-4-carboxylate;rubidium(1+)
CID 59110522
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
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 (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate (CID 158338935) is ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Br)n1.CCOC(=O)c1csc(N)n1.
What is the InChIKey of ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
The InChIKey is GQXRBKVFSMNSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S.C6H8N2O2S/c2*1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3;3H,2H2,1H3,(H2,7,8).
What are the key properties of ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158338935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).