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

C16H19F3N2O5S — CID 2920809

IUPACethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2cccc(OC)c2OC)NC(=S)NC1(O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c1-4-26-13(22)10-11(8-6-5-7-9(24-2)12(8)25-3)20-14(27)21-15(10,23)16(17,18)19/h5-7,10-11,23H,4H2,1-3H3,(H2,20,21,27)
InChIKeySDILKHRCSNPCIQ-UHFFFAOYSA-N
MW408.40 g/mol
LogP1.65
Rot. Bonds5

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

ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 2920809) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID2920809
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Nameethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2cccc(OC)c2OC)NC(=S)NC1(O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c1-4-26-13(22)10-11(8-6-5-7-9(24-2)12(8)25-3)20-14(27)21-15(10,23)16(17,18)19/h5-7,10-11,23H,4H2,1-3H3,(H2,20,21,27)
InChIKeySDILKHRCSNPCIQ-UHFFFAOYSA-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,6R)-4-hydroxy-6-naphthalen-1-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1228690
ethyl (4S,5R,6S)-6-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551834
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1189291
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-(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 (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-2-sulfanylidene-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1424989
ethyl (4S,5R,6S)-6-(3-cyanophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 53322139
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51400698
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 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 2920809) is ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2cccc(OC)c2OC)NC(=S)NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is SDILKHRCSNPCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c1-4-26-13(22)10-11(8-6-5-7-9(24-2)12(8)25-3)20-14(27)21-15(10,23)16(17,18)19/h5-7,10-11,23H,4H2,1-3H3,(H2,20,21,27).
What are the key properties of ethyl 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 6-(2,3-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 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2920809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).