2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde

C16H18Cl2N4OS — CID 156711746

IUPAC2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde
SMILESCN/C(=C\N=C(/C=O)N1CC2CNCC21)Sc1cccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4OS/c1-19-15(24-13-4-2-3-11(17)16(13)18)7-21-14(9-23)22-8-10-5-20-6-12(10)22/h2-4,7,9-10,12,19-20H,5-6,8H2,1H3/b15-7+,21-14+
InChIKeyRQJFBIZSJDFAOV-KOFBEHCASA-N
MW385.32 g/mol
LogP2.60
Rot. Bonds5

About 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde

2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde (PubChem CID 156711746) has the molecular formula C16H18Cl2N4OS and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde
PubChem CID156711746
Molecular FormulaC16H18Cl2N4OS
Molecular Weight385.32 g/mol
Exact Mass384.06
IUPAC Name2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde
SMILESCN/C(=C\N=C(/C=O)N1CC2CNCC21)Sc1cccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4OS/c1-19-15(24-13-4-2-3-11(17)16(13)18)7-21-14(9-23)22-8-10-5-20-6-12(10)22/h2-4,7,9-10,12,19-20H,5-6,8H2,1H3/b15-7+,21-14+
InChIKeyRQJFBIZSJDFAOV-KOFBEHCASA-N
XLogP2.60
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
The IUPAC name of 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde (CID 156711746) is 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
The canonical SMILES for 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde is CN/C(=C\N=C(/C=O)N1CC2CNCC21)Sc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
The InChIKey is RQJFBIZSJDFAOV-KOFBEHCASA-N. The full InChI is InChI=1S/C16H18Cl2N4OS/c1-19-15(24-13-4-2-3-11(17)16(13)18)7-21-14(9-23)22-8-10-5-20-6-12(10)22/h2-4,7,9-10,12,19-20H,5-6,8H2,1H3/b15-7+,21-14+.
What are the key properties of 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde?
2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde has a molecular weight of 385.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-2-[(E)-2-(2,3-dichlorophenyl)sulfanyl-2-(methylamino)ethenyl]iminoacetaldehyde is sourced from PubChem (CID 156711746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).