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

C23H17F6N3O5S2 — CID 118916768

IUPAC(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid
SMILESC[C@]1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=S)NC(=O)N1Cc1ccnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16F3N3O3S2.C2HF3O2/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;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,26,28,31);(H,6,7)/t20-;/m0./s1
InChIKeyNNOIOIXAGCXXCP-BDQAORGHSA-N
MW593.53 g/mol
LogP4.93
Rot. Bonds4

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

(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118916768) has the molecular formula C23H17F6N3O5S2 and a molecular weight of 593.53 g/mol. Its IUPAC name is (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118916768
Molecular FormulaC23H17F6N3O5S2
Molecular Weight593.53 g/mol
Exact Mass593.05
IUPAC Name(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid
SMILESC[C@]1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=S)NC(=O)N1Cc1ccnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16F3N3O3S2.C2HF3O2/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;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,26,28,31);(H,6,7)/t20-;/m0./s1
InChIKeyNNOIOIXAGCXXCP-BDQAORGHSA-N
XLogP4.93
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid (CID 118916768) is (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid is C[C@]1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=S)NC(=O)N1Cc1ccnc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NNOIOIXAGCXXCP-BDQAORGHSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2.C2HF3O2/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;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,26,28,31);(H,6,7)/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;2,2,2-trifluoroacetic acid?
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 593.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118916768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).