ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate

C9H10BrNO2S — CID 10516565

IUPACethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate
SMILESC=CCc1sc(Br)nc1C(=O)OCC
InChIInChI=1S/C9H10BrNO2S/c1-3-5-6-7(8(12)13-4-2)11-9(10)14-6/h3H,1,4-5H2,2H3
InChIKeyJAGHMIXTHVDOOE-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.81
Rot. Bonds4

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

ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate (PubChem CID 10516565) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate
PubChem CID10516565
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Nameethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate
SMILESC=CCc1sc(Br)nc1C(=O)OCC
InChIInChI=1S/C9H10BrNO2S/c1-3-5-6-7(8(12)13-4-2)11-9(10)14-6/h3H,1,4-5H2,2H3
InChIKeyJAGHMIXTHVDOOE-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate (CID 10516565) is ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate is C=CCc1sc(Br)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate?
The InChIKey is JAGHMIXTHVDOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-3-5-6-7(8(12)13-4-2)11-9(10)14-6/h3H,1,4-5H2,2H3.
What are the key properties of ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate?
ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate has a molecular weight of 276.16 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10516565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).