(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one

C21H16F3N3O3S2 — CID 118916769

IUPAC(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one
SMILESC[C@]1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=S)NC(=O)N1Cc1ccnc2ccccc12
InChIInChI=1S/C21H16F3N3O3S2/c1-20(14-6-8-15(9-7-14)32(29,30)21(22,23)24)18(31)26-19(28)27(20)12-13-10-11-25-17-5-3-2-4-16(13)17/h2-11H,12H2,1H3,(H,26,28,31)/t20-/m0/s1
InChIKeyGQKHBBFFYBAKEV-FQEVSTJZSA-N
MW479.51 g/mol
LogP4.30
Rot. Bonds4

About (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one

(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one (PubChem CID 118916769) has the molecular formula C21H16F3N3O3S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one
PubChem CID118916769
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Name(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one
SMILESC[C@]1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=S)NC(=O)N1Cc1ccnc2ccccc12
InChIInChI=1S/C21H16F3N3O3S2/c1-20(14-6-8-15(9-7-14)32(29,30)21(22,23)24)18(31)26-19(28)27(20)12-13-10-11-25-17-5-3-2-4-16(13)17/h2-11H,12H2,1H3,(H,26,28,31)/t20-/m0/s1
InChIKeyGQKHBBFFYBAKEV-FQEVSTJZSA-N
XLogP4.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid
CID 118916768
4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 10031305
5-ethyl-5-methyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione
CID 79232534
[(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate
CID 90831771
[2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87565061
4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 68763891
4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91129517
1-[(3-fluoroquinolin-4-yl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91024131
3-amino-1-(quinolin-4-ylmethyl)pyridin-2-one
CID 79235393
1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91432835
4-hydroxy-1-[(5-methylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91188108
3-(quinolin-4-ylmethyl)-1H-pyrimidine-2,4-dione
CID 107103947

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one?
The IUPAC name of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one (CID 118916769) is (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one?
The canonical SMILES for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one is C[C@]1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=S)NC(=O)N1Cc1ccnc2ccccc12.
What is the InChIKey of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one?
The InChIKey is GQKHBBFFYBAKEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c1-20(14-6-8-15(9-7-14)32(29,30)21(22,23)24)18(31)26-19(28)27(20)12-13-10-11-25-17-5-3-2-4-16(13)17/h2-11H,12H2,1H3,(H,26,28,31)/t20-/m0/s1.
What are the key properties of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one?
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one has a molecular weight of 479.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 118916769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).