4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate

C20H18Br4N4O5S4 — CID 158679286

About 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate

4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 158679286) has the molecular formula C20H18Br4N4O5S4 and a molecular weight of 842.27 g/mol. Its IUPAC name is 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate
• PubChem CID: 158679286
• Molecular Formula: C20H18Br4N4O5S4
• Molecular Weight: 842.27 g/mol
• Exact Mass: 837.69
• IUPAC Name: 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate
• SMILES: Brc1csc(Br)n1.COC(=O)c1csc(C(=O)CBr)n1.COC(=O)c1csc(C)n1.Cc1nc(Br)cs1
• InChI: InChI=1S/C7H6BrNO3S.C6H7NO2S.C4H4BrNS.C3HBr2NS/c1-12-7(11)4-3-13-6(9-4)5(10)2-8;1-4-7-5(3-10-4)6(8)9-2;1-3-6-4(5)2-7-3;4-2-1-7-3(5)6-2/h3H,2H2,1H3;3H,1-2H3;2H,1H3;1H
• InChIKey: IEXMPPXEJJSFNL-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 121.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.27
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate?

The IUPAC name of 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate (CID 158679286) is 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate is Brc1csc(Br)n1.COC(=O)c1csc(C(=O)CBr)n1.COC(=O)c1csc(C)n1.Cc1nc(Br)cs1.

What is the InChIKey of 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate?

The InChIKey is IEXMPPXEJJSFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3S.C6H7NO2S.C4H4BrNS.C3HBr2NS/c1-12-7(11)4-3-13-6(9-4)5(10)2-8;1-4-7-5(3-10-4)6(8)9-2;1-3-6-4(5)2-7-3;4-2-1-7-3(5)6-2/h3H,2H2,1H3;3H,1-2H3;2H,1H3;1H.

What are the key properties of 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate?

4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 842.27 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158679286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).