ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C24H24F3N3O5S — CID 2366456

IUPACethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)[C@@H]1C(=O)OCC
InChIInChI=1S/C24H24F3N3O5S/c1-4-34-22(32)20-13(2)28-23(36)30-21(20)14-8-9-17(18(10-14)33-3)35-12-19(31)29-16-7-5-6-15(11-16)24(25,26)27/h5-11,20-21H,2,4,12H2,1,3H3,(H,29,31)(H2,28,30,36)/t20-,21+/m1/s1
InChIKeyMCULUENIGMTVFO-RTWAWAEBSA-N
MW523.53 g/mol
LogP3.94
Rot. Bonds8

About ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2366456) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2366456
Molecular FormulaC24H24F3N3O5S
Molecular Weight523.53 g/mol
Exact Mass523.14
IUPAC Nameethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)[C@@H]1C(=O)OCC
InChIInChI=1S/C24H24F3N3O5S/c1-4-34-22(32)20-13(2)28-23(36)30-21(20)14-8-9-17(18(10-14)33-3)35-12-19(31)29-16-7-5-6-15(11-16)24(25,26)27/h5-11,20-21H,2,4,12H2,1,3H3,(H,29,31)(H2,28,30,36)/t20-,21+/m1/s1
InChIKeyMCULUENIGMTVFO-RTWAWAEBSA-N
XLogP3.94
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710
2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4747376
2-[1-(3,4-dimethoxyphenyl)ethenylamino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2265456
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20999901
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2986175
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
CID 43012176
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879
ethyl 4-[8-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43852186
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3643580

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2366456) is ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N[C@@H](c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is MCULUENIGMTVFO-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H24F3N3O5S/c1-4-34-22(32)20-13(2)28-23(36)30-21(20)14-8-9-17(18(10-14)33-3)35-12-19(31)29-16-7-5-6-15(11-16)24(25,26)27/h5-11,20-21H,2,4,12H2,1,3H3,(H,29,31)(H2,28,30,36)/t20-,21+/m1/s1.
What are the key properties of ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2366456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).