ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate

C20H20N4O4S2 — CID 54428451

IUPACethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-c2ncn[nH]2)c(SC)c1SC
InChIInChI=1S/C20H20N4O4S2/c1-4-27-20(26)14-13(16(28-24-14)10-5-6-10)15(25)11-7-8-12(19-21-9-22-23-19)18(30-3)17(11)29-2/h7-10H,4-6H2,1-3H3,(H,21,22,23)
InChIKeyWFUMRZGXCZOPQS-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.19
Rot. Bonds8

About ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate

ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (PubChem CID 54428451) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
PubChem CID54428451
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Nameethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-c2ncn[nH]2)c(SC)c1SC
InChIInChI=1S/C20H20N4O4S2/c1-4-27-20(26)14-13(16(28-24-14)10-5-6-10)15(25)11-7-8-12(19-21-9-22-23-19)18(30-3)17(11)29-2/h7-10H,4-6H2,1-3H3,(H,21,22,23)
InChIKeyWFUMRZGXCZOPQS-UHFFFAOYSA-N
XLogP4.19
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (CID 54428451) is ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-c2ncn[nH]2)c(SC)c1SC.
What is the InChIKey of ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
The InChIKey is WFUMRZGXCZOPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-4-27-20(26)14-13(16(28-24-14)10-5-6-10)15(25)11-7-8-12(19-21-9-22-23-19)18(30-3)17(11)29-2/h7-10H,4-6H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?
ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-bis(methylsulfanyl)-4-(1H-1,2,4-triazol-5-yl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 54428451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).