(2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C17H16ClN3O2S — CID 8821635

About (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8821635) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

• Compound Name: (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
• PubChem CID: 8821635
• Molecular Formula: C17H16ClN3O2S
• Molecular Weight: 361.85 g/mol
• Exact Mass: 361.07
• IUPAC Name: (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
• SMILES: Cc1csc([C@@H](C#N)/C=N/Cc2cc(Cl)c3c(c2)OCCCO3)n1
• InChI: InChI=1S/C17H16ClN3O2S/c1-11-10-24-17(21-11)13(7-19)9-20-8-12-5-14(18)16-15(6-12)22-3-2-4-23-16/h5-6,9-10,13H,2-4,8H2,1H3/b20-9+/t13-/m0/s1
• InChIKey: GPDYSMFMUORURC-QOJWJBQSSA-N
• XLogP: 4.14
• TPSA: 67.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.85
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The IUPAC name of (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8821635) is (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

What is the SMILES notation for (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The canonical SMILES for (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@@H](C#N)/C=N/Cc2cc(Cl)c3c(c2)OCCCO3)n1.

What is the InChIKey of (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The InChIKey is GPDYSMFMUORURC-QOJWJBQSSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-11-10-24-17(21-11)13(7-19)9-20-8-12-5-14(18)16-15(6-12)22-3-2-4-23-16/h5-6,9-10,13H,2-4,8H2,1H3/b20-9+/t13-/m0/s1.

What are the key properties of (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

(2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 361.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8821635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).