(2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H26BrIN6O2S — CID 129440114

About (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 129440114) has the molecular formula C27H26BrIN6O2S and a molecular weight of 705.42 g/mol. Its IUPAC name is (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 129440114
• Molecular Formula: C27H26BrIN6O2S
• Molecular Weight: 705.42 g/mol
• Exact Mass: 704.01
• IUPAC Name: (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: COc1ccc(Br)cc1C=NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(I)cc2C)n1-c1ccccc1
• InChI: InChI=1S/C27H26BrIN6O2S/c1-17-13-21(29)10-11-23(17)30-16-25-32-34-27(35(25)22-7-5-4-6-8-22)38-18(2)26(36)33-31-15-19-14-20(28)9-12-24(19)37-3/h4-15,18,30H,16H2,1-3H3,(H,33,36)/t18-/m0/s1
• InChIKey: QRKCXYNGDCOJGA-SFHVURJKSA-N
• XLogP: 6.19
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.42
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 129440114) is (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(Br)cc1C=NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(I)cc2C)n1-c1ccccc1.

What is the InChIKey of (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is QRKCXYNGDCOJGA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26BrIN6O2S/c1-17-13-21(29)10-11-23(17)30-16-25-32-34-27(35(25)22-7-5-4-6-8-22)38-18(2)26(36)33-31-15-19-14-20(28)9-12-24(19)37-3/h4-15,18,30H,16H2,1-3H3,(H,33,36)/t18-/m0/s1.

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

(2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 705.42 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 129440114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).