(7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C19H17FN2O2S2 — CID 5295363

IUPAC(7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCCOc1ccc(C2SC[C@H]3C(=O)N(c4ccc(F)cc4)C(=S)N23)cc1
InChIInChI=1S/C19H17FN2O2S2/c1-2-24-15-9-3-12(4-10-15)18-22-16(11-26-18)17(23)21(19(22)25)14-7-5-13(20)6-8-14/h3-10,16,18H,2,11H2,1H3/t16-,18?/m0/s1
InChIKeyXFJXRABDRDDRFV-ATNAJCNCSA-N
MW388.49 g/mol
LogP3.97
Rot. Bonds4

About (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 5295363) has the molecular formula C19H17FN2O2S2 and a molecular weight of 388.49 g/mol. Its IUPAC name is (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name(7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID5295363
Molecular FormulaC19H17FN2O2S2
Molecular Weight388.49 g/mol
Exact Mass388.07
IUPAC Name(7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCCOc1ccc(C2SC[C@H]3C(=O)N(c4ccc(F)cc4)C(=S)N23)cc1
InChIInChI=1S/C19H17FN2O2S2/c1-2-24-15-9-3-12(4-10-15)18-22-16(11-26-18)17(23)21(19(22)25)14-7-5-13(20)6-8-14/h3-10,16,18H,2,11H2,1H3/t16-,18?/m0/s1
InChIKeyXFJXRABDRDDRFV-ATNAJCNCSA-N
XLogP3.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
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 (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 5295363) is (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.
What is the SMILES notation for (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is CCOc1ccc(C2SC[C@H]3C(=O)N(c4ccc(F)cc4)C(=S)N23)cc1.
What is the InChIKey of (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is XFJXRABDRDDRFV-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H17FN2O2S2/c1-2-24-15-9-3-12(4-10-15)18-22-16(11-26-18)17(23)21(19(22)25)14-7-5-13(20)6-8-14/h3-10,16,18H,2,11H2,1H3/t16-,18?/m0/s1.
What are the key properties of (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 388.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 5295363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).