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

C13H15F3N2O4S — CID 51400698

IUPACethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4S/c1-3-21-10(19)8-9(7-5-4-6(2)22-7)17-11(23)18-12(8,20)13(14,15)16/h4-5,8-9,20H,3H2,1-2H3,(H2,17,18,23)/t8-,9+,12-/m1/s1
InChIKeyTYGJYWAOSBTOMZ-VDDIYKPWSA-N
MW352.33 g/mol
LogP1.54
Rot. Bonds3

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

ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 51400698) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID51400698
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Nameethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4S/c1-3-21-10(19)8-9(7-5-4-6(2)22-7)17-11(23)18-12(8,20)13(14,15)16/h4-5,8-9,20H,3H2,1-2H3,(H2,17,18,23)/t8-,9+,12-/m1/s1
InChIKeyTYGJYWAOSBTOMZ-VDDIYKPWSA-N
XLogP1.54
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 51400698) is ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=S)N[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is TYGJYWAOSBTOMZ-VDDIYKPWSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-3-21-10(19)8-9(7-5-4-6(2)22-7)17-11(23)18-12(8,20)13(14,15)16/h4-5,8-9,20H,3H2,1-2H3,(H2,17,18,23)/t8-,9+,12-/m1/s1.
What are the key properties of ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 352.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 51400698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).