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

C18H16BrF2N3O3S — CID 139293314

IUPAC2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(Br)c1F)C2)NC1CCOC1=O
InChIInChI=1S/C18H16BrF2N3O3S/c19-9-1-2-10(20)15(16(9)21)8-5-13-12(23-18(28)24(13)7-8)6-14(25)22-11-3-4-27-17(11)26/h1-2,8,11H,3-7H2,(H,22,25)(H,23,28)/t8-,11?/m0/s1
InChIKeyCMOIIPYTVXVSIB-YMNIQAILSA-N
MW472.31 g/mol
LogP2.90
Rot. Bonds4

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

2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide (PubChem CID 139293314) has the molecular formula C18H16BrF2N3O3S and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide
PubChem CID139293314
Molecular FormulaC18H16BrF2N3O3S
Molecular Weight472.31 g/mol
Exact Mass471.01
IUPAC Name2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(Br)c1F)C2)NC1CCOC1=O
InChIInChI=1S/C18H16BrF2N3O3S/c19-9-1-2-10(20)15(16(9)21)8-5-13-12(23-18(28)24(13)7-8)6-14(25)22-11-3-4-27-17(11)26/h1-2,8,11H,3-7H2,(H,22,25)(H,23,28)/t8-,11?/m0/s1
InChIKeyCMOIIPYTVXVSIB-YMNIQAILSA-N
XLogP2.90
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide?
The IUPAC name of 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide (CID 139293314) is 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide.
What is the SMILES notation for 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide?
The canonical SMILES for 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide is O=C(Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(Br)c1F)C2)NC1CCOC1=O.
What is the InChIKey of 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide?
The InChIKey is CMOIIPYTVXVSIB-YMNIQAILSA-N. The full InChI is InChI=1S/C18H16BrF2N3O3S/c19-9-1-2-10(20)15(16(9)21)8-5-13-12(23-18(28)24(13)7-8)6-14(25)22-11-3-4-27-17(11)26/h1-2,8,11H,3-7H2,(H,22,25)(H,23,28)/t8-,11?/m0/s1.
What are the key properties of 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide?
2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide has a molecular weight of 472.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxooxolan-3-yl)acetamide is sourced from PubChem (CID 139293314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).