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

C21H20BrN3O4S — CID 67700986

IUPACethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1CC1(SC)N=CC=N1
InChIInChI=1S/C21H20BrN3O4S/c1-3-28-20(27)17-16(19(29-25-17)12-4-5-12)18(26)15-7-6-14(22)10-13(15)11-21(30-2)23-8-9-24-21/h6-10,12H,3-5,11H2,1-2H3
InChIKeyOSKMCDTWPPZLDA-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.44
Rot. Bonds8

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

ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (PubChem CID 67700986) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
PubChem CID67700986
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Nameethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1CC1(SC)N=CC=N1
InChIInChI=1S/C21H20BrN3O4S/c1-3-28-20(27)17-16(19(29-25-17)12-4-5-12)18(26)15-7-6-14(22)10-13(15)11-21(30-2)23-8-9-24-21/h6-10,12H,3-5,11H2,1-2H3
InChIKeyOSKMCDTWPPZLDA-UHFFFAOYSA-N
XLogP4.44
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (CID 67700986) is ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1CC1(SC)N=CC=N1.
What is the InChIKey of ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The InChIKey is OSKMCDTWPPZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-3-28-20(27)17-16(19(29-25-17)12-4-5-12)18(26)15-7-6-14(22)10-13(15)11-21(30-2)23-8-9-24-21/h6-10,12H,3-5,11H2,1-2H3.
What are the key properties of ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate has a molecular weight of 490.38 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 67700986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).