(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

C18H13Cl2N3O3 — CID 2726320

About (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 2726320) has the molecular formula C18H13Cl2N3O3 and a molecular weight of 390.23 g/mol. Its IUPAC name is (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• PubChem CID: 2726320
• Molecular Formula: C18H13Cl2N3O3
• Molecular Weight: 390.23 g/mol
• Exact Mass: 389.03
• IUPAC Name: (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=Cc1ccccc1
• InChI: InChI=1S/C18H13Cl2N3O3/c1-11-16(17(23-25-11)15-13(19)8-5-9-14(15)20)22-18(24)26-21-10-12-6-3-2-4-7-12/h2-10H,1H3,(H,22,24)
• InChIKey: LPICXUPZBMUPTK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.23
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The IUPAC name of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 2726320) is (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=Cc1ccccc1.

What is the InChIKey of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The InChIKey is LPICXUPZBMUPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3/c1-11-16(17(23-25-11)15-13(19)8-5-9-14(15)20)22-18(24)26-21-10-12-6-3-2-4-7-12/h2-10H,1H3,(H,22,24).

What are the key properties of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 390.23 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 2726320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).