2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate

C₁₈H₁₁BrN₄O₅S₂ — CID 158876185

About 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate

2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate (PubChem CID 158876185) has the molecular formula C₁₈H₁₁BrN₄O₅S₂ and a molecular weight of 507.35 g/mol. Its IUPAC name is 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

• Compound Name: 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
• PubChem CID: 158876185
• Molecular Formula: C₁₈H₁₁BrN₄O₅S₂
• Molecular Weight: 507.35 g/mol
• Exact Mass: 505.94
• IUPAC Name: 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
• SMILES: N#CSCC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(-c2csc(Br)n2)cc1
• InChI: InChI=1S/C9H5BrN2O2S.C9H6N2O3S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14;10-6-15-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-5H;1-4H,5H2
• InChIKey: JCLPKNQGDKGWPC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 140.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.35
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?

The IUPAC name of 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate (CID 158876185) is 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate.

What is the SMILES notation for 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?

The canonical SMILES for 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(-c2csc(Br)n2)cc1.

What is the InChIKey of 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?

The InChIKey is JCLPKNQGDKGWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2S.C9H6N2O3S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14;10-6-15-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-5H;1-4H,5H2.

What are the key properties of 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?

2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 507.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 158876185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158876185 — identifiers, structure, computed properties (public domain)

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