N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide

C18H13BrClN3O3S — CID 126202254

About N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide

N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide (PubChem CID 126202254) has the molecular formula C18H13BrClN3O3S and a molecular weight of 466.74 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide
• PubChem CID: 126202254
• Molecular Formula: C18H13BrClN3O3S
• Molecular Weight: 466.74 g/mol
• Exact Mass: 464.95
• IUPAC Name: N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide
• SMILES: Cc1s/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n(C)c1-c1ccc(Br)cc1
• InChI: InChI=1S/C18H13BrClN3O3S/c1-10-16(11-3-5-12(19)6-4-11)22(2)18(27-10)21-17(24)14-8-7-13(23(25)26)9-15(14)20/h3-9H,1-2H3/b21-18-
• InChIKey: MKTOWVBCDSJUKO-UZYVYHOESA-N
• XLogP: 5.13
• TPSA: 77.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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 N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide?

The IUPAC name of N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide (CID 126202254) is N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide?

The canonical SMILES for N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide is Cc1s/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n(C)c1-c1ccc(Br)cc1.

What is the InChIKey of N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide?

The InChIKey is MKTOWVBCDSJUKO-UZYVYHOESA-N. The full InChI is InChI=1S/C18H13BrClN3O3S/c1-10-16(11-3-5-12(19)6-4-11)22(2)18(27-10)21-17(24)14-8-7-13(23(25)26)9-15(14)20/h3-9H,1-2H3/b21-18-.

What are the key properties of N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide?

N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide has a molecular weight of 466.74 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 126202254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).