ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate

C10H14BrNO2S — CID 143284329

IUPACethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)sc1C(C)CC
InChIInChI=1S/C10H14BrNO2S/c1-4-6(3)8-7(9(13)14-5-2)12-10(11)15-8/h6H,4-5H2,1-3H3
InChIKeyDGFNDQCBUOMHGR-UHFFFAOYSA-N
MW292.20 g/mol
LogP3.60
Rot. Bonds4

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

ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 143284329) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID143284329
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Nameethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)sc1C(C)CC
InChIInChI=1S/C10H14BrNO2S/c1-4-6(3)8-7(9(13)14-5-2)12-10(11)15-8/h6H,4-5H2,1-3H3
InChIKeyDGFNDQCBUOMHGR-UHFFFAOYSA-N
XLogP3.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10921525
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CID 135000172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate (CID 143284329) is ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Br)sc1C(C)CC.
What is the InChIKey of ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is DGFNDQCBUOMHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-4-6(3)8-7(9(13)14-5-2)12-10(11)15-8/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate?
ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 292.20 g/mol, XLogP of 3.60, 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-butan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143284329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).