ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate

C6H8BrNO2S — CID 154310657

IUPACethyl 2-bromo-3H-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)C1(Br)NC=CS1
InChIInChI=1S/C6H8BrNO2S/c1-2-10-5(9)6(7)8-3-4-11-6/h3-4,8H,2H2,1H3
InChIKeyRQGYJAYXXOCXHN-UHFFFAOYSA-N
MW238.11 g/mol
LogP1.41
Rot. Bonds2

About ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate

ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate (PubChem CID 154310657) has the molecular formula C6H8BrNO2S and a molecular weight of 238.11 g/mol. Its IUPAC name is ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-3H-1,3-thiazole-2-carboxylate
PubChem CID154310657
Molecular FormulaC6H8BrNO2S
Molecular Weight238.11 g/mol
Exact Mass236.95
IUPAC Nameethyl 2-bromo-3H-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)C1(Br)NC=CS1
InChIInChI=1S/C6H8BrNO2S/c1-2-10-5(9)6(7)8-3-4-11-6/h3-4,8H,2H2,1H3
InChIKeyRQGYJAYXXOCXHN-UHFFFAOYSA-N
XLogP1.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-bromo-3H-1,3-thiazole-2-carboxylate
CID 67762035
ethyl 2-amino-3H-1,3-thiazole-2-carboxylate
CID 117761333
Ethyl 2,3-dihydro-1,3-thiazole-2-carboxylate
CID 129930533
methyl 2-bromo-3H-1,3-thiazole-2-carboxylate
CID 140555699
ethyl 2-chloro-3H-1,3-thiazole-2-carboxylate
CID 149987059
Ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 151106593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate (CID 154310657) is ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate is CCOC(=O)C1(Br)NC=CS1.
What is the InChIKey of ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
The InChIKey is RQGYJAYXXOCXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO2S/c1-2-10-5(9)6(7)8-3-4-11-6/h3-4,8H,2H2,1H3.
What are the key properties of ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate has a molecular weight of 238.11 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 154310657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).