(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide

C25H23BrCl2N2O3S — CID 124535373

About (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide

(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide (PubChem CID 124535373) has the molecular formula C25H23BrCl2N2O3S and a molecular weight of 582.35 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
• PubChem CID: 124535373
• Molecular Formula: C25H23BrCl2N2O3S
• Molecular Weight: 582.35 g/mol
• Exact Mass: 580.00
• IUPAC Name: (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
• SMILES: COc1cc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H23BrCl2N2O3S/c1-16(34-15-17-6-4-3-5-7-17)25(31)30-29-13-19-10-20(26)24(23(12-19)32-2)33-14-18-8-9-21(27)22(28)11-18/h3-13,16H,14-15H2,1-2H3,(H,30,31)/b29-13-/t16-/m0/s1
• InChIKey: XUPJDGLQINGIJK-CQNMTIKWSA-N
• XLogP: 7.12
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.35
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?

The IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide (CID 124535373) is (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide.

What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?

The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide is COc1cc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?

The InChIKey is XUPJDGLQINGIJK-CQNMTIKWSA-N. The full InChI is InChI=1S/C25H23BrCl2N2O3S/c1-16(34-15-17-6-4-3-5-7-17)25(31)30-29-13-19-10-20(26)24(23(12-19)32-2)33-14-18-8-9-21(27)22(28)11-18/h3-13,16H,14-15H2,1-2H3,(H,30,31)/b29-13-/t16-/m0/s1.

What are the key properties of (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide?

(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide has a molecular weight of 582.35 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide is sourced from PubChem (CID 124535373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).