[(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate

C18H10Cl4N2O2S — CID 2815869

About [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate

[(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 2815869) has the molecular formula C18H10Cl4N2O2S and a molecular weight of 460.17 g/mol. Its IUPAC name is [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 2815869
• Molecular Formula: C18H10Cl4N2O2S
• Molecular Weight: 460.17 g/mol
• Exact Mass: 457.92
• IUPAC Name: [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
• SMILES: O=C(ON=Cc1c(Cl)cccc1Cl)c1csc(Cc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C18H10Cl4N2O2S/c19-12-3-1-4-13(20)10(12)7-17-24-16(9-27-17)18(25)26-23-8-11-14(21)5-2-6-15(11)22/h1-6,8-9H,7H2
• InChIKey: BHZAFHRVVDIGAS-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 51.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.17
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
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 [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 2815869) is [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate is O=C(ON=Cc1c(Cl)cccc1Cl)c1csc(Cc2c(Cl)cccc2Cl)n1.

What is the InChIKey of [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?

The InChIKey is BHZAFHRVVDIGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl4N2O2S/c19-12-3-1-4-13(20)10(12)7-17-24-16(9-27-17)18(25)26-23-8-11-14(21)5-2-6-15(11)22/h1-6,8-9H,7H2.

What are the key properties of [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?

[(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 460.17 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2815869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).