(2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide

C27H24ClN7OS — CID 136774334

About (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide

(2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide (PubChem CID 136774334) has the molecular formula C27H24ClN7OS and a molecular weight of 530.06 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide
• PubChem CID: 136774334
• Molecular Formula: C27H24ClN7OS
• Molecular Weight: 530.06 g/mol
• Exact Mass: 529.15
• IUPAC Name: (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide
• SMILES: C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)N/N=C\c1c[nH]c2ccccc12
• InChI: InChI=1S/C27H24ClN7OS/c1-18(26(36)33-31-16-19-15-30-24-10-6-5-9-23(19)24)37-27-34-32-25(35(27)22-7-3-2-4-8-22)17-29-21-13-11-20(28)12-14-21/h2-16,18,29-30H,17H2,1H3,(H,33,36)/b31-16-/t18-/m0/s1
• InChIKey: XTUVPZSEFLRRBC-GQXBYODGSA-N
• XLogP: 5.64
• TPSA: 99.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.06
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide?

The IUPAC name of (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide (CID 136774334) is (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide.

What is the SMILES notation for (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide?

The canonical SMILES for (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide is C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)N/N=C\c1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide?

The InChIKey is XTUVPZSEFLRRBC-GQXBYODGSA-N. The full InChI is InChI=1S/C27H24ClN7OS/c1-18(26(36)33-31-16-19-15-30-24-10-6-5-9-23(19)24)37-27-34-32-25(35(27)22-7-3-2-4-8-22)17-29-21-13-11-20(28)12-14-21/h2-16,18,29-30H,17H2,1H3,(H,33,36)/b31-16-/t18-/m0/s1.

What are the key properties of (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide?

(2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide has a molecular weight of 530.06 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide is sourced from PubChem (CID 136774334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).