4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

C20H11BrCl2N4O3S — CID 23882680

About 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23882680) has the molecular formula C20H11BrCl2N4O3S and a molecular weight of 538.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 23882680
• Molecular Formula: C20H11BrCl2N4O3S
• Molecular Weight: 538.21 g/mol
• Exact Mass: 535.91
• IUPAC Name: 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(C=Nn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C20H11BrCl2N4O3S/c21-13-3-1-12(2-4-13)18-11-31-20(25-14-5-7-16(22)17(23)9-14)26(18)24-10-15-6-8-19(30-15)27(28)29/h1-11H/b24-10?,25-20-
• InChIKey: CGZCBLMUONLSPG-YIRCUSNBSA-N
• XLogP: 6.90
• TPSA: 85.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.21
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23882680) is 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(C=Nn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

The InChIKey is CGZCBLMUONLSPG-YIRCUSNBSA-N. The full InChI is InChI=1S/C20H11BrCl2N4O3S/c21-13-3-1-12(2-4-13)18-11-31-20(25-14-5-7-16(22)17(23)9-14)26(18)24-10-15-6-8-19(30-15)27(28)29/h1-11H/b24-10?,25-20-.

What are the key properties of 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?

4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 538.21 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23882680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).