ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate

C16H14F4N2O2S — CID 139293299

IUPACethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1C[C@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C16H14F4N2O2S/c1-2-24-12(23)5-10-11-3-7(6-22(11)16(25)21-10)13-14(19)8(17)4-9(18)15(13)20/h4,7H,2-3,5-6H2,1H3,(H,21,25)/t7-/m0/s1
InChIKeyQJLRVADYGGBHDW-ZETCQYMHSA-N
MW374.36 g/mol
LogP3.55
Rot. Bonds4

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

ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 139293299) has the molecular formula C16H14F4N2O2S and a molecular weight of 374.36 g/mol. Its IUPAC name is ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID139293299
Molecular FormulaC16H14F4N2O2S
Molecular Weight374.36 g/mol
Exact Mass374.07
IUPAC Nameethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1C[C@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C16H14F4N2O2S/c1-2-24-12(23)5-10-11-3-7(6-22(11)16(25)21-10)13-14(19)8(17)4-9(18)15(13)20/h4,7H,2-3,5-6H2,1H3,(H,21,25)/t7-/m0/s1
InChIKeyQJLRVADYGGBHDW-ZETCQYMHSA-N
XLogP3.55
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.55
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 ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (CID 139293299) is ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)Cc1[nH]c(=S)n2c1C[C@H](c1c(F)c(F)cc(F)c1F)C2.
What is the InChIKey of ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is QJLRVADYGGBHDW-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H14F4N2O2S/c1-2-24-12(23)5-10-11-3-7(6-22(11)16(25)21-10)13-14(19)8(17)4-9(18)15(13)20/h4,7H,2-3,5-6H2,1H3,(H,21,25)/t7-/m0/s1.
What are the key properties of ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 374.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 139293299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).