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

C23H23BrN4O5S — CID 54130829

IUPACethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1Cn1nc(S(C)=O)nc1C1CC1
InChIInChI=1S/C23H23BrN4O5S/c1-3-32-22(30)18-17(20(33-27-18)12-4-5-12)19(29)16-9-8-15(24)10-14(16)11-28-21(13-6-7-13)25-23(26-28)34(2)31/h8-10,12-13H,3-7,11H2,1-2H3
InChIKeyNUFVOKBWWBPEBW-UHFFFAOYSA-N
MW547.43 g/mol
LogP3.98
Rot. Bonds9

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

ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (PubChem CID 54130829) has the molecular formula C23H23BrN4O5S and a molecular weight of 547.43 g/mol. Its IUPAC name is ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
PubChem CID54130829
Molecular FormulaC23H23BrN4O5S
Molecular Weight547.43 g/mol
Exact Mass546.06
IUPAC Nameethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1Cn1nc(S(C)=O)nc1C1CC1
InChIInChI=1S/C23H23BrN4O5S/c1-3-32-22(30)18-17(20(33-27-18)12-4-5-12)19(29)16-9-8-15(24)10-14(16)11-28-21(13-6-7-13)25-23(26-28)34(2)31/h8-10,12-13H,3-7,11H2,1-2H3
InChIKeyNUFVOKBWWBPEBW-UHFFFAOYSA-N
XLogP3.98
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The IUPAC name of 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) is ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1Cn1nc(S(C)=O)nc1C1CC1.
What is the InChIKey of ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The InChIKey is NUFVOKBWWBPEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O5S/c1-3-32-22(30)18-17(20(33-27-18)12-4-5-12)19(29)16-9-8-15(24)10-14(16)11-28-21(13-6-7-13)25-23(26-28)34(2)31/h8-10,12-13H,3-7,11H2,1-2H3.
What are the key properties of ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate has a molecular weight of 547.43 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 54130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).