(3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C20H18F3N3OS2 — CID 1205197

IUPAC(3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCN(C)c1ccc([C@H]2SC[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=S)N23)cc1
InChIInChI=1S/C20H18F3N3OS2/c1-24(2)14-8-6-12(7-9-14)18-26-16(11-29-18)17(27)25(19(26)28)15-5-3-4-13(10-15)20(21,22)23/h3-10,16,18H,11H2,1-2H3/t16-,18+/m0/s1
InChIKeyZFCBEQHSYKJPSG-FUHWJXTLSA-N
MW437.51 g/mol
LogP4.52
Rot. Bonds3

About (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 1205197) has the molecular formula C20H18F3N3OS2 and a molecular weight of 437.51 g/mol. Its IUPAC name is (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name(3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID1205197
Molecular FormulaC20H18F3N3OS2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name(3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCN(C)c1ccc([C@H]2SC[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=S)N23)cc1
InChIInChI=1S/C20H18F3N3OS2/c1-24(2)14-8-6-12(7-9-14)18-26-16(11-29-18)17(27)25(19(26)28)15-5-3-4-13(10-15)20(21,22)23/h3-10,16,18H,11H2,1-2H3/t16-,18+/m0/s1
InChIKeyZFCBEQHSYKJPSG-FUHWJXTLSA-N
XLogP4.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 5295182
8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850139
3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 5031449
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126258526
ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate
CID 1282099
ethyl 4-[3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate
CID 3857807
2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
CID 82905845
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(7aR)-3,6-diphenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 59885924
6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 134101252
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706280
(5E)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 1205197) is (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.
What is the SMILES notation for (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is CN(C)c1ccc([C@H]2SC[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=S)N23)cc1.
What is the InChIKey of (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is ZFCBEQHSYKJPSG-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H18F3N3OS2/c1-24(2)14-8-6-12(7-9-14)18-26-16(11-29-18)17(27)25(19(26)28)15-5-3-4-13(10-15)20(21,22)23/h3-10,16,18H,11H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 437.51 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-[4-(dimethylamino)phenyl]-5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 1205197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).