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

C17H18BrF2N3O2S — CID 138681890

IUPAC2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C17H18BrF2N3O2S/c1-25-5-4-21-14(24)7-12-13-6-9(8-23(13)17(26)22-12)15-11(19)3-2-10(18)16(15)20/h2-3,9H,4-8H2,1H3,(H,21,24)(H,22,26)
InChIKeyRFGMCQYIPRKYKF-UHFFFAOYSA-N
MW446.32 g/mol
LogP3.23
Rot. Bonds6

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

2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 138681890) has the molecular formula C17H18BrF2N3O2S and a molecular weight of 446.32 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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide
PubChem CID138681890
Molecular FormulaC17H18BrF2N3O2S
Molecular Weight446.32 g/mol
Exact Mass445.03
IUPAC Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C17H18BrF2N3O2S/c1-25-5-4-21-14(24)7-12-13-6-9(8-23(13)17(26)22-12)15-11(19)3-2-10(18)16(15)20/h2-3,9H,4-8H2,1H3,(H,21,24)(H,22,26)
InChIKeyRFGMCQYIPRKYKF-UHFFFAOYSA-N
XLogP3.23
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide (CID 138681890) is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide is COCCNC(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2.
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-(2-methoxyethyl)acetamide?
The InChIKey is RFGMCQYIPRKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O2S/c1-25-5-4-21-14(24)7-12-13-6-9(8-23(13)17(26)22-12)15-11(19)3-2-10(18)16(15)20/h2-3,9H,4-8H2,1H3,(H,21,24)(H,22,26).
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-(2-methoxyethyl)acetamide?
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 446.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 138681890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).