2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone

C19H21F2N3O2S — CID 138680427

IUPAC2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1cc(F)cc(F)c1)C2
InChIInChI=1S/C19H21F2N3O2S/c1-22-16(10-18(25)23-2-4-26-5-3-23)17-8-13(11-24(17)19(22)27)12-6-14(20)9-15(21)7-12/h6-7,9,13H,2-5,8,10-11H2,1H3
InChIKeyJTDZMGVDXKXQLD-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.58
Rot. Bonds3

About 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone

2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 138680427) has the molecular formula C19H21F2N3O2S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID138680427
Molecular FormulaC19H21F2N3O2S
Molecular Weight393.46 g/mol
Exact Mass393.13
IUPAC Name2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1cc(F)cc(F)c1)C2
InChIInChI=1S/C19H21F2N3O2S/c1-22-16(10-18(25)23-2-4-26-5-3-23)17-8-13(11-24(17)19(22)27)12-6-14(20)9-15(21)7-12/h6-7,9,13H,2-5,8,10-11H2,1H3
InChIKeyJTDZMGVDXKXQLD-UHFFFAOYSA-N
XLogP2.58
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (CID 138680427) is 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is Cn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1cc(F)cc(F)c1)C2.
What is the InChIKey of 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is JTDZMGVDXKXQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2S/c1-22-16(10-18(25)23-2-4-26-5-3-23)17-8-13(11-24(17)19(22)27)12-6-14(20)9-15(21)7-12/h6-7,9,13H,2-5,8,10-11H2,1H3.
What are the key properties of 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 393.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 138680427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).