2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone

C18H18BrF2N3O2S — CID 138680440

IUPAC2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)N1CCOCC1
InChIInChI=1S/C18H18BrF2N3O2S/c19-11-1-2-12(20)16(17(11)21)10-7-14-13(22-18(27)24(14)9-10)8-15(25)23-3-5-26-6-4-23/h1-2,10H,3-9H2,(H,22,27)
InChIKeyYJYAESYXKDGDBU-UHFFFAOYSA-N
MW458.33 g/mol
LogP3.33
Rot. Bonds3

About 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone

2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 138680440) has the molecular formula C18H18BrF2N3O2S and a molecular weight of 458.33 g/mol. Its IUPAC name is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID138680440
Molecular FormulaC18H18BrF2N3O2S
Molecular Weight458.33 g/mol
Exact Mass457.03
IUPAC Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)N1CCOCC1
InChIInChI=1S/C18H18BrF2N3O2S/c19-11-1-2-12(20)16(17(11)21)10-7-14-13(22-18(27)24(14)9-10)8-15(25)23-3-5-26-6-4-23/h1-2,10H,3-9H2,(H,22,27)
InChIKeyYJYAESYXKDGDBU-UHFFFAOYSA-N
XLogP3.33
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (CID 138680440) is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is O=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)N1CCOCC1.
What is the InChIKey of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is YJYAESYXKDGDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O2S/c19-11-1-2-12(20)16(17(11)21)10-7-14-13(22-18(27)24(14)9-10)8-15(25)23-3-5-26-6-4-23/h1-2,10H,3-9H2,(H,22,27).
What are the key properties of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 458.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 138680440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).