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

C18H12F4N2OS2 — CID 5295182

IUPAC(7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESO=C1[C@@H]2CSC(c3ccc(C(F)(F)F)cc3)N2C(=S)N1c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2OS2/c19-12-5-7-13(8-6-12)23-15(25)14-9-27-16(24(14)17(23)26)10-1-3-11(4-2-10)18(20,21)22/h1-8,14,16H,9H2/t14-,16?/m0/s1
InChIKeyNKINRGOHQGWRQI-LBAUFKAWSA-N
MW412.43 g/mol
LogP4.59
Rot. Bonds2

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

(7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 5295182) has the molecular formula C18H12F4N2OS2 and a molecular weight of 412.43 g/mol. Its IUPAC name is (7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name(7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID5295182
Molecular FormulaC18H12F4N2OS2
Molecular Weight412.43 g/mol
Exact Mass412.03
IUPAC Name(7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESO=C1[C@@H]2CSC(c3ccc(C(F)(F)F)cc3)N2C(=S)N1c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2OS2/c19-12-5-7-13(8-6-12)23-15(25)14-9-27-16(24(14)17(23)26)10-1-3-11(4-2-10)18(20,21)22/h1-8,14,16H,9H2/t14-,16?/m0/s1
InChIKeyNKINRGOHQGWRQI-LBAUFKAWSA-N
XLogP4.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of (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) is (7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.
What is the SMILES notation for (7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for (7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is O=C1[C@@H]2CSC(c3ccc(C(F)(F)F)cc3)N2C(=S)N1c1ccc(F)cc1.
What is the InChIKey of (7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is NKINRGOHQGWRQI-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H12F4N2OS2/c19-12-5-7-13(8-6-12)23-15(25)14-9-27-16(24(14)17(23)26)10-1-3-11(4-2-10)18(20,21)22/h1-8,14,16H,9H2/t14-,16?/m0/s1.
What are the key properties of (7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 412.43 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6-(4-fluorophenyl)-5-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 5295182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).