3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid

C15H12F4N2O2S — CID 139294538

IUPAC3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid
SMILESO=C(O)CCc1[nH]c(=S)n2c1C[C@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C15H12F4N2O2S/c16-7-4-8(17)14(19)12(13(7)18)6-3-10-9(1-2-11(22)23)20-15(24)21(10)5-6/h4,6H,1-3,5H2,(H,20,24)(H,22,23)/t6-/m0/s1
InChIKeySGEDTXBAHUVVGZ-LURJTMIESA-N
MW360.33 g/mol
LogP3.46
Rot. Bonds4

About 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid

3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid (PubChem CID 139294538) has the molecular formula C15H12F4N2O2S and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid
PubChem CID139294538
Molecular FormulaC15H12F4N2O2S
Molecular Weight360.33 g/mol
Exact Mass360.06
IUPAC Name3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid
SMILESO=C(O)CCc1[nH]c(=S)n2c1C[C@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C15H12F4N2O2S/c16-7-4-8(17)14(19)12(13(7)18)6-3-10-9(1-2-11(22)23)20-15(24)21(10)5-6/h4,6H,1-3,5H2,(H,20,24)(H,22,23)/t6-/m0/s1
InChIKeySGEDTXBAHUVVGZ-LURJTMIESA-N
XLogP3.46
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid (CID 139294538) is 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid is O=C(O)CCc1[nH]c(=S)n2c1C[C@H](c1c(F)c(F)cc(F)c1F)C2.
What is the InChIKey of 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid?
The InChIKey is SGEDTXBAHUVVGZ-LURJTMIESA-N. The full InChI is InChI=1S/C15H12F4N2O2S/c16-7-4-8(17)14(19)12(13(7)18)6-3-10-9(1-2-11(22)23)20-15(24)21(10)5-6/h4,6H,1-3,5H2,(H,20,24)(H,22,23)/t6-/m0/s1.
What are the key properties of 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid?
3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid has a molecular weight of 360.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 139294538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).