2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide

C18H18BrF2N3O2S — CID 138682634

IUPAC2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)C1COC1
InChIInChI=1S/C18H18BrF2N3O2S/c1-23(10-7-26-8-10)15(25)5-13-14-4-9(6-24(14)18(27)22-13)16-12(20)3-2-11(19)17(16)21/h2-3,9-10H,4-8H2,1H3,(H,22,27)
InChIKeyMECLVARNVVJUMD-UHFFFAOYSA-N
MW458.33 g/mol
LogP3.33
Rot. Bonds4

About 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide

2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide (PubChem CID 138682634) 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]-N-methyl-N-(oxetan-3-yl)acetamide.

Molecular Properties

Compound Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide
PubChem CID138682634
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]-N-methyl-N-(oxetan-3-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)C1COC1
InChIInChI=1S/C18H18BrF2N3O2S/c1-23(10-7-26-8-10)15(25)5-13-14-4-9(6-24(14)18(27)22-13)16-12(20)3-2-11(19)17(16)21/h2-3,9-10H,4-8H2,1H3,(H,22,27)
InChIKeyMECLVARNVVJUMD-UHFFFAOYSA-N
XLogP3.33
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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]-N-methyl-N-(oxetan-3-yl)acetamide?
The IUPAC name of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide (CID 138682634) is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide.
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]-N-methyl-N-(oxetan-3-yl)acetamide?
The canonical SMILES for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide is CN(C(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)C1COC1.
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]-N-methyl-N-(oxetan-3-yl)acetamide?
The InChIKey is MECLVARNVVJUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O2S/c1-23(10-7-26-8-10)15(25)5-13-14-4-9(6-24(14)18(27)22-13)16-12(20)3-2-11(19)17(16)21/h2-3,9-10H,4-8H2,1H3,(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]-N-methyl-N-(oxetan-3-yl)acetamide?
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxetan-3-yl)acetamide has a molecular weight of 458.33 g/mol, XLogP of 3.33, 4 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]-N-methyl-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 138682634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).