ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C16H19F3N2O5S — CID 1189291

IUPACethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2cc(OC)ccc2OC)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c1-4-26-13(22)11-12(9-7-8(24-2)5-6-10(9)25-3)20-14(27)21-15(11,23)16(17,18)19/h5-7,11-12,23H,4H2,1-3H3,(H2,20,21,27)/t11-,12+,15-/m1/s1
InChIKeyIPARRUDXNQNTGD-TYNCELHUSA-N
MW408.40 g/mol
LogP1.65
Rot. Bonds5

About ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 1189291) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID1189291
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Nameethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2cc(OC)ccc2OC)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c1-4-26-13(22)11-12(9-7-8(24-2)5-6-10(9)25-3)20-14(27)21-15(11,23)16(17,18)19/h5-7,11-12,23H,4H2,1-3H3,(H2,20,21,27)/t11-,12+,15-/m1/s1
InChIKeyIPARRUDXNQNTGD-TYNCELHUSA-N
XLogP1.65
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5R,6S)-6-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551834
ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2920809
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl (4S,5R,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42108411
ethyl (4S,5R,6R)-4-hydroxy-6-naphthalen-1-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1228690
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51400698
ethyl (4R,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7745768
ethyl (4S,5R,6R)-4-hydroxy-6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227973
ethyl (4R,5S,6S)-6-(3-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7161010
ethyl (4S,5R,6R)-4-hydroxy-2-sulfanylidene-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1424989
2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate
CID 7161054
ethyl (4S,5S,6S)-4-hydroxy-6-(2-hydroxy-5-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227978

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 1189291) is ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1[C@H](c2cc(OC)ccc2OC)NC(=S)N[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is IPARRUDXNQNTGD-TYNCELHUSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c1-4-26-13(22)11-12(9-7-8(24-2)5-6-10(9)25-3)20-14(27)21-15(11,23)16(17,18)19/h5-7,11-12,23H,4H2,1-3H3,(H2,20,21,27)/t11-,12+,15-/m1/s1.
What are the key properties of ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 408.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 1189291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).