ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate

C18H18BrNO4S — CID 18950266

IUPACethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1cccc(Br)c1CSC
InChIInChI=1S/C18H18BrNO4S/c1-3-23-18(22)15-14(17(24-20-15)10-7-8-10)16(21)11-5-4-6-13(19)12(11)9-25-2/h4-6,10H,3,7-9H2,1-2H3
InChIKeyCEEJBEAKOFBYDL-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.59
Rot. Bonds7

About ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate

ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (PubChem CID 18950266) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
PubChem CID18950266
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Nameethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1cccc(Br)c1CSC
InChIInChI=1S/C18H18BrNO4S/c1-3-23-18(22)15-14(17(24-20-15)10-7-8-10)16(21)11-5-4-6-13(19)12(11)9-25-2/h4-6,10H,3,7-9H2,1-2H3
InChIKeyCEEJBEAKOFBYDL-UHFFFAOYSA-N
XLogP4.59
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
CID 67699987
ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate
CID 54431611
bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate
CID 67600951
ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate
CID 54414990
ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 67700986
ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
CID 57219052
ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 54130829
ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 54428451
2-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
CID 67700829
ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate
CID 67599932
ethyl 5-cyclopropyl-4-[2-methyl-4-(tetrazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
CID 57234622
ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 67701300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (CID 18950266) is ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1cccc(Br)c1CSC.
What is the InChIKey of ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The InChIKey is CEEJBEAKOFBYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-3-23-18(22)15-14(17(24-20-15)10-7-8-10)16(21)11-5-4-6-13(19)12(11)9-25-2/h4-6,10H,3,7-9H2,1-2H3.
What are the key properties of ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate has a molecular weight of 424.32 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 18950266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).