1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one

C19H16F4N4OS — CID 154638347

About 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one

1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one (PubChem CID 154638347) has the molecular formula C19H16F4N4OS and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one
• PubChem CID: 154638347
• Molecular Formula: C19H16F4N4OS
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.10
• IUPAC Name: 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one
• SMILES: Cn1c(CCC(=O)n2ccnc2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2
• InChI: InChI=1S/C19H16F4N4OS/c1-25-13(2-3-15(28)26-5-4-24-9-26)14-6-10(8-27(14)19(25)29)16-17(22)11(20)7-12(21)18(16)23/h4-5,7,9-10H,2-3,6,8H2,1H3/t10-/m0/s1
• InChIKey: PCJONCOYLDOGAK-JTQLQIEISA-N
• XLogP: 3.92
• TPSA: 44.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one?

The IUPAC name of 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one (CID 154638347) is 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one.

What is the SMILES notation for 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one?

The canonical SMILES for 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one is Cn1c(CCC(=O)n2ccnc2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2.

What is the InChIKey of 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one?

The InChIKey is PCJONCOYLDOGAK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F4N4OS/c1-25-13(2-3-15(28)26-5-4-24-9-26)14-6-10(8-27(14)19(25)29)16-17(22)11(20)7-12(21)18(16)23/h4-5,7,9-10H,2-3,6,8H2,1H3/t10-/m0/s1.

What are the key properties of 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one?

1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one has a molecular weight of 424.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one is sourced from PubChem (CID 154638347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).