N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide

C20H19BrN4O4S — CID 16963292

About N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide (PubChem CID 16963292) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
• PubChem CID: 16963292
• Molecular Formula: C20H19BrN4O4S
• Molecular Weight: 491.37 g/mol
• Exact Mass: 490.03
• IUPAC Name: N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
• SMILES: COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1
• InChI: InChI=1S/C20H19BrN4O4S/c1-12-18(13-3-5-14(21)6-4-13)23-20(30-12)24-19(26)16-11-15(25(27)28)7-8-17(16)22-9-10-29-2/h3-8,11,22H,9-10H2,1-2H3,(H,23,24,26)
• InChIKey: VGWJBVDTYMSNOH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?

The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide (CID 16963292) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?

The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1.

What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?

The InChIKey is VGWJBVDTYMSNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c1-12-18(13-3-5-14(21)6-4-13)23-20(30-12)24-19(26)16-11-15(25(27)28)7-8-17(16)22-9-10-29-2/h3-8,11,22H,9-10H2,1-2H3,(H,23,24,26).

What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide has a molecular weight of 491.37 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide is sourced from PubChem (CID 16963292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).