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

C22H23IN6O3S — CID 135533732

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135533732) has the molecular formula C22H23IN6O3S and a molecular weight of 578.44 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135533732
• Molecular Formula: C22H23IN6O3S
• Molecular Weight: 578.44 g/mol
• Exact Mass: 578.06
• IUPAC Name: N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)c(OC)c1
• InChI: InChI=1S/C22H23IN6O3S/c1-3-10-29-20(13-24-17-7-5-16(23)6-8-17)26-28-22(29)33-14-21(31)27-25-12-15-4-9-18(30)19(11-15)32-2/h3-9,11-12,24,30H,1,10,13-14H2,2H3,(H,27,31)/b25-12+
• InChIKey: KFFIQDMPMNTGMI-BRJLIKDPSA-N
• XLogP: 3.64
• TPSA: 113.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135533732) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)c(OC)c1.

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

The InChIKey is KFFIQDMPMNTGMI-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23IN6O3S/c1-3-10-29-20(13-24-17-7-5-16(23)6-8-17)26-28-22(29)33-14-21(31)27-25-12-15-4-9-18(30)19(11-15)32-2/h3-9,11-12,24,30H,1,10,13-14H2,2H3,(H,27,31)/b25-12+.

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 578.44 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135533732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).