1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one

C19H17BrClFN2OS — CID 177064355

About 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one

1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one (PubChem CID 177064355) has the molecular formula C19H17BrClFN2OS and a molecular weight of 455.78 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one.

Molecular Properties

• Compound Name: 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one
• PubChem CID: 177064355
• Molecular Formula: C19H17BrClFN2OS
• Molecular Weight: 455.78 g/mol
• Exact Mass: 453.99
• IUPAC Name: 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one
• SMILES: Cc1cc(Br)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(=O)C=S(C)C
• InChI: InChI=1S/C19H17BrClFN2OS/c1-11-6-12(20)7-15(22)18(11)19-16(9-14(25)10-26(2)3)24-5-4-13(21)8-17(24)23-19/h4-8,10H,9H2,1-3H3
• InChIKey: BUWNMZZAKXNWCN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.78
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one?

The IUPAC name of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one (CID 177064355) is 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one.

What is the SMILES notation for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one?

The canonical SMILES for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one is Cc1cc(Br)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(=O)C=S(C)C.

What is the InChIKey of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one?

The InChIKey is BUWNMZZAKXNWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClFN2OS/c1-11-6-12(20)7-15(22)18(11)19-16(9-14(25)10-26(2)3)24-5-4-13(21)8-17(24)23-19/h4-8,10H,9H2,1-3H3.

What are the key properties of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one?

1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one has a molecular weight of 455.78 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one is sourced from PubChem (CID 177064355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).