(2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C29H29IN6O2S — CID 136815872

About (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 136815872) has the molecular formula C29H29IN6O2S and a molecular weight of 652.56 g/mol. Its IUPAC name is (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 136815872
• Molecular Formula: C29H29IN6O2S
• Molecular Weight: 652.56 g/mol
• Exact Mass: 652.11
• IUPAC Name: (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCc1cccc(/C=N\NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1O
• InChI: InChI=1S/C29H29IN6O2S/c1-4-9-21-10-8-11-22(27(21)37)17-32-34-28(38)20(3)39-29-35-33-26(36(29)24-12-6-5-7-13-24)18-31-25-15-14-23(30)16-19(25)2/h4-8,10-17,20,31,37H,1,9,18H2,2-3H3,(H,34,38)/b32-17-/t20-/m1/s1
• InChIKey: MATUNPAYUGCVEF-DLDHWCNJSA-N
• XLogP: 5.86
• TPSA: 104.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 136815872) is (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCc1cccc(/C=N\NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1O.

What is the InChIKey of (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is MATUNPAYUGCVEF-DLDHWCNJSA-N. The full InChI is InChI=1S/C29H29IN6O2S/c1-4-9-21-10-8-11-22(27(21)37)17-32-34-28(38)20(3)39-29-35-33-26(36(29)24-12-6-5-7-13-24)18-31-25-15-14-23(30)16-19(25)2/h4-8,10-17,20,31,37H,1,9,18H2,2-3H3,(H,34,38)/b32-17-/t20-/m1/s1.

What are the key properties of (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 652.56 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 136815872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).