methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate

C7H8BrNO2S — CID 13015592

IUPACmethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(Br)nc1C(=O)OC
InChIInChI=1S/C7H8BrNO2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3
InChIKeyYVZQQKSGEFCXLI-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.25
Rot. Bonds2

About methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate (PubChem CID 13015592) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
PubChem CID13015592
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Namemethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(Br)nc1C(=O)OC
InChIInChI=1S/C7H8BrNO2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3
InChIKeyYVZQQKSGEFCXLI-UHFFFAOYSA-N
XLogP2.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-amino-5-ethyl-1,3-thiazole-4-carboxylate
CID 737585
Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
CID 22493969
2-Chloro-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 57146915
Ethyl 2-bromo-4-ethyl-1,3-thiazole-5-carboxylate
CID 150198981
Methyl 5-isopropylthiazole-4-carboxylate
CID 13015587
Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
Ethyl 2-bromo-5-(1,1-difluoroethyl)-1,3-thiazole-4-carboxylate
CID 156249472
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 177178134
4-Thiazolecarboxylic acid, 2-bromo-5-methyl-, ethyl ester
CID 13015591
5-Ethyl-2-methylthiazole-4-carboxylic acid
CID 13835314
Methyl 5-(2-methoxy-2-oxoethyl)-2-methylthiazole-4-carboxylate
CID 67511506
Ethyl 2-methylsulfanyl-5-propyl-1,3-thiazole-4-carboxylate
CID 14358469

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate (CID 13015592) is methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate is CCc1sc(Br)nc1C(=O)OC.
What is the InChIKey of methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate?
The InChIKey is YVZQQKSGEFCXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3.
What are the key properties of methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate has a molecular weight of 250.12 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 13015592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).