N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C21H20BrN3O3S — CID 168578502

About N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578502) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168578502
• Molecular Formula: C21H20BrN3O3S
• Molecular Weight: 474.38 g/mol
• Exact Mass: 473.04
• IUPAC Name: N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: Brc1ccc(OCCC2OCCO2)c(C=NNc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C21H20BrN3O3S/c22-17-6-7-19(26-9-8-20-27-10-11-28-20)16(12-17)13-23-25-21-24-18(14-29-21)15-4-2-1-3-5-15/h1-7,12-14,20H,8-11H2,(H,24,25)
• InChIKey: FGKYDMBXPQHEIO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 64.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.38
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
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 N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578502) is N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Brc1ccc(OCCC2OCCO2)c(C=NNc2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is FGKYDMBXPQHEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c22-17-6-7-19(26-9-8-20-27-10-11-28-20)16(12-17)13-23-25-21-24-18(14-29-21)15-4-2-1-3-5-15/h1-7,12-14,20H,8-11H2,(H,24,25).

What are the key properties of N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 474.38 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).