[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C19H13BrN4O7S2 — CID 4023864

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 4023864) has the molecular formula C19H13BrN4O7S2 and a molecular weight of 553.37 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• PubChem CID: 4023864
• Molecular Formula: C19H13BrN4O7S2
• Molecular Weight: 553.37 g/mol
• Exact Mass: 551.94
• IUPAC Name: [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• SMILES: Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1
• InChI: InChI=1S/C19H13BrN4O7S2/c1-10-9-32-19(21-10)33-16-5-3-11(23(27)28)6-13(16)18(26)31-8-17(25)22-15-4-2-12(24(29)30)7-14(15)20/h2-7,9H,8H2,1H3,(H,22,25)
• InChIKey: RQAVYQSHAGCZKZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 154.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.37
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 4023864) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1.

What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The InChIKey is RQAVYQSHAGCZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O7S2/c1-10-9-32-19(21-10)33-16-5-3-11(23(27)28)6-13(16)18(26)31-8-17(25)22-15-4-2-12(24(29)30)7-14(15)20/h2-7,9H,8H2,1H3,(H,22,25).

What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 553.37 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 4023864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).