benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate

C36H30Cl2FN3O5S — CID 160700223

About benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate

benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 160700223) has the molecular formula C36H30Cl2FN3O5S and a molecular weight of 706.62 g/mol. Its IUPAC name is benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 160700223
• Molecular Formula: C36H30Cl2FN3O5S
• Molecular Weight: 706.62 g/mol
• Exact Mass: 705.13
• IUPAC Name: benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCS(=O)(=NC(=O)OCc1ccccc1)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C36H30Cl2FN3O5S/c1-2-48(45,42-35(44)46-22-24-6-4-3-5-7-24)29-14-8-23(9-15-29)18-28(43)19-25-20-30(37)32(31(38)21-25)36(16-17-36)34-40-33(47-41-34)26-10-12-27(39)13-11-26/h3-15,20-21H,2,16-19,22H2,1H3
• InChIKey: RQNDHEGZLUWOKU-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 111.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.62
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate (CID 160700223) is benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate is CCS(=O)(=NC(=O)OCc1ccccc1)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1.

What is the InChIKey of benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is RQNDHEGZLUWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2FN3O5S/c1-2-48(45,42-35(44)46-22-24-6-4-3-5-7-24)29-14-8-23(9-15-29)18-28(43)19-25-20-30(37)32(31(38)21-25)36(16-17-36)34-40-33(47-41-34)26-10-12-27(39)13-11-26/h3-15,20-21H,2,16-19,22H2,1H3.

What are the key properties of benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate?

benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 706.62 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 160700223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).