(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H21BrIN7O4S — CID 136829482

About (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 136829482) has the molecular formula C25H21BrIN7O4S and a molecular weight of 722.36 g/mol. Its IUPAC name is (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 136829482
• Molecular Formula: C25H21BrIN7O4S
• Molecular Weight: 722.36 g/mol
• Exact Mass: 720.96
• IUPAC Name: (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C[C@H](Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)C(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C25H21BrIN7O4S/c1-15(24(36)31-29-13-16-11-17(26)12-21(23(16)35)34(37)38)39-25-32-30-22(33(25)20-5-3-2-4-6-20)14-28-19-9-7-18(27)8-10-19/h2-13,15,28,35H,14H2,1H3,(H,31,36)/b29-13-/t15-/m0/s1
• InChIKey: NWBVUVUAWRJNEX-GNNWTOOISA-N
• XLogP: 5.49
• TPSA: 147.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.36
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 136829482) is (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)C(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O.

What is the InChIKey of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is NWBVUVUAWRJNEX-GNNWTOOISA-N. The full InChI is InChI=1S/C25H21BrIN7O4S/c1-15(24(36)31-29-13-16-11-17(26)12-21(23(16)35)34(37)38)39-25-32-30-22(33(25)20-5-3-2-4-6-20)14-28-19-9-7-18(27)8-10-19/h2-13,15,28,35H,14H2,1H3,(H,31,36)/b29-13-/t15-/m0/s1.

What are the key properties of (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 722.36 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 136829482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).