(2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

C22H21BrN6O5S — CID 135789762

About (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

(2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 135789762) has the molecular formula C22H21BrN6O5S and a molecular weight of 561.42 g/mol. Its IUPAC name is (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
• PubChem CID: 135789762
• Molecular Formula: C22H21BrN6O5S
• Molecular Weight: 561.42 g/mol
• Exact Mass: 560.05
• IUPAC Name: (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C22H21BrN6O5S/c1-4-9-28-20(14-5-7-16(23)8-6-14)25-27-22(28)35-13(2)21(31)26-24-12-15-10-17(29(32)33)11-18(34-3)19(15)30/h4-8,10-13,30H,1,9H2,2-3H3,(H,26,31)/b24-12+/t13-/m0/s1
• InChIKey: ADZPXHZKKRGMEF-ZGUVFNMESA-N
• XLogP: 4.15
• TPSA: 144.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', '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)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?

The IUPAC name of (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (CID 135789762) is (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.

What is the SMILES notation for (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?

The canonical SMILES for (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is C=CCn1c(S[C@@H](C)C(=O)N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)nnc1-c1ccc(Br)cc1.

What is the InChIKey of (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?

The InChIKey is ADZPXHZKKRGMEF-ZGUVFNMESA-N. The full InChI is InChI=1S/C22H21BrN6O5S/c1-4-9-28-20(14-5-7-16(23)8-6-14)25-27-22(28)35-13(2)21(31)26-24-12-15-10-17(29(32)33)11-18(34-3)19(15)30/h4-8,10-13,30H,1,9H2,2-3H3,(H,26,31)/b24-12+/t13-/m0/s1.

What are the key properties of (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?

(2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 561.42 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 135789762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).