ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate

C16H15BrF2N2O2S — CID 139293370

IUPACethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C16H15BrF2N2O2S/c1-2-23-13(22)6-11-12-5-8(7-21(12)16(24)20-11)14-10(18)4-3-9(17)15(14)19/h3-4,8H,2,5-7H2,1H3,(H,20,24)/t8-/m1/s1
InChIKeyPQXSGBYKWDXUNL-MRVPVSSYSA-N
MW417.28 g/mol
LogP4.03
Rot. Bonds4

About ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate

ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 139293370) has the molecular formula C16H15BrF2N2O2S and a molecular weight of 417.28 g/mol. Its IUPAC name is ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID139293370
Molecular FormulaC16H15BrF2N2O2S
Molecular Weight417.28 g/mol
Exact Mass416.00
IUPAC Nameethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C16H15BrF2N2O2S/c1-2-23-13(22)6-11-12-5-8(7-21(12)16(24)20-11)14-10(18)4-3-9(17)15(14)19/h3-4,8H,2,5-7H2,1H3,(H,20,24)/t8-/m1/s1
InChIKeyPQXSGBYKWDXUNL-MRVPVSSYSA-N
XLogP4.03
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.03
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'}

Analyze ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (CID 139293370) is ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Br)c1F)C2.
What is the InChIKey of ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is PQXSGBYKWDXUNL-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H15BrF2N2O2S/c1-2-23-13(22)6-11-12-5-8(7-21(12)16(24)20-11)14-10(18)4-3-9(17)15(14)19/h3-4,8H,2,5-7H2,1H3,(H,20,24)/t8-/m1/s1.
What are the key properties of ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 417.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 139293370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).