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

C37H24F2N4O8S2 — CID 157298501

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

5-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate (PubChem CID 157298501) has the molecular formula C37H24F2N4O8S2 and a molecular weight of 754.75 g/mol. Its IUPAC name is 5-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate.

Molecular Properties

• Compound Name: 5-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate
• PubChem CID: 157298501
• Molecular Formula: C37H24F2N4O8S2
• Molecular Weight: 754.75 g/mol
• Exact Mass: 754.10
• IUPAC Name: 5-[4-(3,5-difluorophenyl)-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(-c3cc(F)cc(F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H12F2N2O4S.C15H12N2O4S/c23-14-7-13(8-15(24)10-14)19-11-31-21(25-19)12-5-6-16(18(9-12)22(27)28)17-3-1-2-4-20(17)26(29)30;1-21-15(18)12-8-9(14(16)22)6-7-10(12)11-4-2-3-5-13(11)17(19)20/h1-11H,(H,27,28);2-8H,1H3,(H2,16,22)
• InChIKey: BBPTWYOLCVXKDU-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 188.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.75
LogP ≤ 5	8.71
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-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate?

The IUPAC name of 5-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate (CID 157298501) is 5-[4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate?

The canonical SMILES for 5-[4-(3,5-difluorophenyl)-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(-c3cc(F)cc(F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-].

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

The InChIKey is BBPTWYOLCVXKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2N2O4S.C15H12N2O4S/c23-14-7-13(8-15(24)10-14)19-11-31-21(25-19)12-5-6-16(18(9-12)22(27)28)17-3-1-2-4-20(17)26(29)30;1-21-15(18)12-8-9(14(16)22)6-7-10(12)11-4-2-3-5-13(11)17(19)20/h1-11H,(H,27,28);2-8H,1H3,(H2,16,22).

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

5-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate has a molecular weight of 754.75 g/mol, XLogP of 8.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid;methyl 5-carbamothioyl-2-(2-nitrophenyl)benzoate is sourced from PubChem (CID 157298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).