2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide

C18H18F3N3O2S — CID 138680779

IUPAC2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
SMILESCn1c(CC(=O)NC2COC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C18H18F3N3O2S/c1-23-13(5-15(25)22-10-7-26-8-10)14-4-9(6-24(14)18(23)27)16-11(19)2-3-12(20)17(16)21/h2-3,9-10H,4-8H2,1H3,(H,22,25)
InChIKeyAGFPDTFOGGQKDE-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.37
Rot. Bonds4

About 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide

2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide (PubChem CID 138680779) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
PubChem CID138680779
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
SMILESCn1c(CC(=O)NC2COC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C18H18F3N3O2S/c1-23-13(5-15(25)22-10-7-26-8-10)14-4-9(6-24(14)18(23)27)16-11(19)2-3-12(20)17(16)21/h2-3,9-10H,4-8H2,1H3,(H,22,25)
InChIKeyAGFPDTFOGGQKDE-UHFFFAOYSA-N
XLogP2.37
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
The IUPAC name of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide (CID 138680779) is 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide.
What is the SMILES notation for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
The canonical SMILES for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide is Cn1c(CC(=O)NC2COC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
The InChIKey is AGFPDTFOGGQKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-23-13(5-15(25)22-10-7-26-8-10)14-4-9(6-24(14)18(23)27)16-11(19)2-3-12(20)17(16)21/h2-3,9-10H,4-8H2,1H3,(H,22,25).
What are the key properties of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide has a molecular weight of 397.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 138680779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).