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

C10H14BrNO2S — CID 163501862

IUPACethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(C)CC)c(Br)s1
InChIInChI=1S/C10H14BrNO2S/c1-4-6(3)7-8(11)15-9(12-7)10(13)14-5-2/h6H,4-5H2,1-3H3
InChIKeyCVLMYTDYPOPLNR-UHFFFAOYSA-N
MW292.20 g/mol
LogP3.60
Rot. Bonds4

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

ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate (PubChem CID 163501862) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate
PubChem CID163501862
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Nameethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(C)CC)c(Br)s1
InChIInChI=1S/C10H14BrNO2S/c1-4-6(3)7-8(11)15-9(12-7)10(13)14-5-2/h6H,4-5H2,1-3H3
InChIKeyCVLMYTDYPOPLNR-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate (CID 163501862) is ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(C)CC)c(Br)s1.
What is the InChIKey of ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate?
The InChIKey is CVLMYTDYPOPLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-4-6(3)7-8(11)15-9(12-7)10(13)14-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate?
ethyl 5-bromo-4-butan-2-yl-1,3-thiazole-2-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 5-bromo-4-butan-2-yl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 163501862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).