(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H25IN6O3S — CID 136705959

About (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 136705959) has the molecular formula C23H25IN6O3S and a molecular weight of 592.46 g/mol. Its IUPAC name is (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 136705959
• Molecular Formula: C23H25IN6O3S
• Molecular Weight: 592.46 g/mol
• Exact Mass: 592.08
• IUPAC Name: (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)N/N=C\c1cccc(OC)c1O
• InChI: InChI=1S/C23H25IN6O3S/c1-4-12-30-20(14-25-18-10-8-17(24)9-11-18)27-29-23(30)34-15(2)22(32)28-26-13-16-6-5-7-19(33-3)21(16)31/h4-11,13,15,25,31H,1,12,14H2,2-3H3,(H,28,32)/b26-13-/t15-/m1/s1
• InChIKey: UNXNWJPLIFUSTE-LCJWJQHCSA-N
• XLogP: 4.03
• TPSA: 113.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 136705959) is (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)N/N=C\c1cccc(OC)c1O.

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

The InChIKey is UNXNWJPLIFUSTE-LCJWJQHCSA-N. The full InChI is InChI=1S/C23H25IN6O3S/c1-4-12-30-20(14-25-18-10-8-17(24)9-11-18)27-29-23(30)34-15(2)22(32)28-26-13-16-6-5-7-19(33-3)21(16)31/h4-11,13,15,25,31H,1,12,14H2,2-3H3,(H,28,32)/b26-13-/t15-/m1/s1.

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

(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 592.46 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 136705959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).