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

C33H31BrN6O2S — CID 124770841

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

(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 124770841) has the molecular formula C33H31BrN6O2S and a molecular weight of 655.62 g/mol. Its IUPAC name is (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 124770841
• Molecular Formula: C33H31BrN6O2S
• Molecular Weight: 655.62 g/mol
• Exact Mass: 654.14
• IUPAC Name: (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)NN=Cc3ccccc3OCc3cccc(Br)c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C33H31BrN6O2S/c1-23-15-17-28(18-16-23)35-21-31-37-39-33(40(31)29-12-4-3-5-13-29)43-24(2)32(41)38-36-20-26-10-6-7-14-30(26)42-22-25-9-8-11-27(34)19-25/h3-20,24,35H,21-22H2,1-2H3,(H,38,41)/t24-/m0/s1
• InChIKey: SSHDVIWRDSHGJW-DEOSSOPVSA-N
• XLogP: 7.16
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 124770841) is (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)NN=Cc3ccccc3OCc3cccc(Br)c3)n2-c2ccccc2)cc1.

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

The InChIKey is SSHDVIWRDSHGJW-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H31BrN6O2S/c1-23-15-17-28(18-16-23)35-21-31-37-39-33(40(31)29-12-4-3-5-13-29)43-24(2)32(41)38-36-20-26-10-6-7-14-30(26)42-22-25-9-8-11-27(34)19-25/h3-20,24,35H,21-22H2,1-2H3,(H,38,41)/t24-/m0/s1.

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

(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 655.62 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 124770841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).