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

C16H16ClFN2O2S — CID 154638470

IUPACethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1C[C@H](c1cc(Cl)ccc1F)C2
InChIInChI=1S/C16H16ClFN2O2S/c1-2-22-15(21)7-13-14-5-9(8-20(14)16(23)19-13)11-6-10(17)3-4-12(11)18/h3-4,6,9H,2,5,7-8H2,1H3,(H,19,23)/t9-/m0/s1
InChIKeySEFJQTBRYGQMGL-VIFPVBQESA-N
MW354.83 g/mol
LogP3.78
Rot. Bonds4

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

ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 154638470) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID154638470
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Nameethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1C[C@H](c1cc(Cl)ccc1F)C2
InChIInChI=1S/C16H16ClFN2O2S/c1-2-22-15(21)7-13-14-5-9(8-20(14)16(23)19-13)11-6-10(17)3-4-12(11)18/h3-4,6,9H,2,5,7-8H2,1H3,(H,19,23)/t9-/m0/s1
InChIKeySEFJQTBRYGQMGL-VIFPVBQESA-N
XLogP3.78
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (CID 154638470) is ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)Cc1[nH]c(=S)n2c1C[C@H](c1cc(Cl)ccc1F)C2.
What is the InChIKey of ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is SEFJQTBRYGQMGL-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c1-2-22-15(21)7-13-14-5-9(8-20(14)16(23)19-13)11-6-10(17)3-4-12(11)18/h3-4,6,9H,2,5,7-8H2,1H3,(H,19,23)/t9-/m0/s1.
What are the key properties of ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 354.83 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 154638470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).