1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea

C23H24Cl2N4O2 — CID 22302926

About 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea (PubChem CID 22302926) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea
• PubChem CID: 22302926
• Molecular Formula: C23H24Cl2N4O2
• Molecular Weight: 459.38 g/mol
• Exact Mass: 458.13
• IUPAC Name: 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1N(/N=C\c1c(C)c(C)c(C)c(C)c1C)C(N)=O
• InChI: InChI=1S/C23H24Cl2N4O2/c1-11-12(2)14(4)17(15(5)13(11)3)10-27-29(23(26)30)22-16(6)31-28-21(22)20-18(24)8-7-9-19(20)25/h7-10H,1-6H3,(H2,26,30)/b27-10-
• InChIKey: YYROPSIMVFPSFU-NCAUGAEKSA-N
• XLogP: 6.42
• TPSA: 84.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea?

The IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea (CID 22302926) is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea.

What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea?

The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1N(/N=C\c1c(C)c(C)c(C)c(C)c1C)C(N)=O.

What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea?

The InChIKey is YYROPSIMVFPSFU-NCAUGAEKSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-11-12(2)14(4)17(15(5)13(11)3)10-27-29(23(26)30)22-16(6)31-28-21(22)20-18(24)8-7-9-19(20)25/h7-10H,1-6H3,(H2,26,30)/b27-10-.

What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea?

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea has a molecular weight of 459.38 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea is sourced from PubChem (CID 22302926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).