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

C19H20BrF2N3O2S — CID 138681947

IUPAC2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxolan-3-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)C1CCOC1
InChIInChI=1S/C19H20BrF2N3O2S/c1-24(11-4-5-27-9-11)16(26)7-14-15-6-10(8-25(15)19(28)23-14)17-13(21)3-2-12(20)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,28)
InChIKeyJSXPELCURSHMPL-UHFFFAOYSA-N
MW472.36 g/mol
LogP3.72
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-(oxolan-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-(oxolan-3-yl)acetamide (PubChem CID 138681947) has the molecular formula C19H20BrF2N3O2S and a molecular weight of 472.36 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-(oxolan-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-(oxolan-3-yl)acetamide
PubChem CID138681947
Molecular FormulaC19H20BrF2N3O2S
Molecular Weight472.36 g/mol
Exact Mass471.04
IUPAC Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxolan-3-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)C1CCOC1
InChIInChI=1S/C19H20BrF2N3O2S/c1-24(11-4-5-27-9-11)16(26)7-14-15-6-10(8-25(15)19(28)23-14)17-13(21)3-2-12(20)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,28)
InChIKeyJSXPELCURSHMPL-UHFFFAOYSA-N
XLogP3.72
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 53.72
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-(oxolan-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-(oxolan-3-yl)acetamide (CID 138681947) is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxolan-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-(oxolan-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-(oxolan-3-yl)acetamide is CN(C(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)C1CCOC1.
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-(oxolan-3-yl)acetamide?
The InChIKey is JSXPELCURSHMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2N3O2S/c1-24(11-4-5-27-9-11)16(26)7-14-15-6-10(8-25(15)19(28)23-14)17-13(21)3-2-12(20)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,28).
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-(oxolan-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-(oxolan-3-yl)acetamide has a molecular weight of 472.36 g/mol, XLogP of 3.72, 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-(oxolan-3-yl)acetamide is sourced from PubChem (CID 138681947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).