5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate

C37H25BrN4O8S2 — CID 159677455

About 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate

5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate (PubChem CID 159677455) has the molecular formula C37H25BrN4O8S2 and a molecular weight of 797.67 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate.

Molecular Properties

• Compound Name: 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate
• PubChem CID: 159677455
• Molecular Formula: C37H25BrN4O8S2
• Molecular Weight: 797.67 g/mol
• Exact Mass: 796.03
• IUPAC Name: 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate
• SMILES: COC(=O)c1cc(C(N)=S)ccc1-c1ccccc1[N+](=O)[O-].O=C(O)c1cc(-c2nc(-c3ccc(Br)cc3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H13BrN2O4S.C15H12N2O4S/c23-15-8-5-13(6-9-15)19-12-30-21(24-19)14-7-10-16(18(11-14)22(26)27)17-3-1-2-4-20(17)25(28)29;1-21-15(18)12-8-9(14(16)22)6-7-10(12)11-4-2-3-5-13(11)17(19)20/h1-12H,(H,26,27);2-8H,1H3,(H2,16,22)
• InChIKey: MUUAVWCSJCBZFI-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 188.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.67
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate?

The IUPAC name of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate (CID 159677455) is 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate.

What is the SMILES notation for 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate?

The canonical SMILES for 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate is COC(=O)c1cc(C(N)=S)ccc1-c1ccccc1[N+](=O)[O-].O=C(O)c1cc(-c2nc(-c3ccc(Br)cc3)cs2)ccc1-c1ccccc1[N+](=O)[O-].

What is the InChIKey of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate?

The InChIKey is MUUAVWCSJCBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O4S.C15H12N2O4S/c23-15-8-5-13(6-9-15)19-12-30-21(24-19)14-7-10-16(18(11-14)22(26)27)17-3-1-2-4-20(17)25(28)29;1-21-15(18)12-8-9(14(16)22)6-7-10(12)11-4-2-3-5-13(11)17(19)20/h1-12H,(H,26,27);2-8H,1H3,(H2,16,22).

What are the key properties of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate?

5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate has a molecular weight of 797.67 g/mol, XLogP of 9.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate is sourced from PubChem (CID 159677455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).