5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one

C28H22Cl2F2N4O3S — CID 46909334

About 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 46909334) has the molecular formula C28H22Cl2F2N4O3S and a molecular weight of 603.48 g/mol. Its IUPAC name is 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 46909334
• Molecular Formula: C28H22Cl2F2N4O3S
• Molecular Weight: 603.48 g/mol
• Exact Mass: 602.08
• IUPAC Name: 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(-c4n[nH]c(=O)o4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C28H22Cl2F2N4O3S/c1-28(2,16-4-9-20(29)23(12-16)38-3)24-13-33-26(36(24)18-7-5-17(31)6-8-18)40-14-19-21(30)10-15(11-22(19)32)25-34-35-27(37)39-25/h4-13H,14H2,1-3H3,(H,35,37)
• InChIKey: IEJWAUOYOVAZQJ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one (CID 46909334) is 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(-c4n[nH]c(=O)o4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is IEJWAUOYOVAZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F2N4O3S/c1-28(2,16-4-9-20(29)23(12-16)38-3)24-13-33-26(36(24)18-7-5-17(31)6-8-18)40-14-19-21(30)10-15(11-22(19)32)25-34-35-27(37)39-25/h4-13H,14H2,1-3H3,(H,35,37).

What are the key properties of 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?

5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 603.48 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 46909334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).