ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate

C20H19N3O4S — CID 67599932

IUPACethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-n2ccnc2)cc1SC
InChIInChI=1S/C20H19N3O4S/c1-3-26-20(25)17-16(19(27-22-17)12-4-5-12)18(24)14-7-6-13(10-15(14)28-2)23-9-8-21-11-23/h6-12H,3-5H2,1-2H3
InChIKeyWKNCXTRQVXGCJU-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.87
Rot. Bonds7

About ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate

ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate (PubChem CID 67599932) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate
PubChem CID67599932
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-n2ccnc2)cc1SC
InChIInChI=1S/C20H19N3O4S/c1-3-26-20(25)17-16(19(27-22-17)12-4-5-12)18(24)14-7-6-13(10-15(14)28-2)23-9-8-21-11-23/h6-12H,3-5H2,1-2H3
InChIKeyWKNCXTRQVXGCJU-UHFFFAOYSA-N
XLogP3.87
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate (CID 67599932) is ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-n2ccnc2)cc1SC.
What is the InChIKey of ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate?
The InChIKey is WKNCXTRQVXGCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-26-20(25)17-16(19(27-22-17)12-4-5-12)18(24)14-7-6-13(10-15(14)28-2)23-9-8-21-11-23/h6-12H,3-5H2,1-2H3.
What are the key properties of ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate?
ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 67599932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).