2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

C18H14BrN3O4S — CID 86786839

About 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 86786839) has the molecular formula C18H14BrN3O4S and a molecular weight of 448.30 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
• PubChem CID: 86786839
• Molecular Formula: C18H14BrN3O4S
• Molecular Weight: 448.30 g/mol
• Exact Mass: 446.99
• IUPAC Name: 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
• SMILES: COc1ccc(C)cc1-c1csc(NC(=O)c2cccc([N+](=O)[O-])c2Br)n1
• InChI: InChI=1S/C18H14BrN3O4S/c1-10-6-7-15(26-2)12(8-10)13-9-27-18(20-13)21-17(23)11-4-3-5-14(16(11)19)22(24)25/h3-9H,1-2H3,(H,20,21,23)
• InChIKey: GKDDOHTUGYXBCX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.30
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?

The IUPAC name of 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 86786839) is 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

What is the SMILES notation for 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?

The canonical SMILES for 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is COc1ccc(C)cc1-c1csc(NC(=O)c2cccc([N+](=O)[O-])c2Br)n1.

What is the InChIKey of 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?

The InChIKey is GKDDOHTUGYXBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4S/c1-10-6-7-15(26-2)12(8-10)13-9-27-18(20-13)21-17(23)11-4-3-5-14(16(11)19)22(24)25/h3-9H,1-2H3,(H,20,21,23).

What are the key properties of 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?

2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 448.30 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 86786839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).