2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate

C14H13F3N3O6S- — CID 7161054

IUPAC2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate
SMILESCCOC(=O)[C@H]1C(c2cc([N+](=O)[O-])ccc2[O-])NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H14F3N3O6S/c1-2-26-11(22)9-10(7-5-6(20(24)25)3-4-8(7)21)18-12(27)19-13(9,23)14(15,16)17/h3-5,9-10,21,23H,2H2,1H3,(H2,18,19,27)/p-1/t9-,10?,13-/m1/s1
InChIKeyHFPVHFKMWIGMJN-NDAPUWOLSA-M
MW408.33 g/mol
LogP0.62
Rot. Bonds4

About 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate

2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate (PubChem CID 7161054) has the molecular formula C14H13F3N3O6S- and a molecular weight of 408.33 g/mol. Its IUPAC name is 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate
PubChem CID7161054
Molecular FormulaC14H13F3N3O6S-
Molecular Weight408.33 g/mol
Exact Mass408.05
IUPAC Name2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate
SMILESCCOC(=O)[C@H]1C(c2cc([N+](=O)[O-])ccc2[O-])NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H14F3N3O6S/c1-2-26-11(22)9-10(7-5-6(20(24)25)3-4-8(7)21)18-12(27)19-13(9,23)14(15,16)17/h3-5,9-10,21,23H,2H2,1H3,(H2,18,19,27)/p-1/t9-,10?,13-/m1/s1
InChIKeyHFPVHFKMWIGMJN-NDAPUWOLSA-M
XLogP0.62
TPSA136.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S,5S,6S)-4-hydroxy-6-(2-hydroxy-5-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227978
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 (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1189291
ethyl (4S,5S,6S)-4-hydroxy-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227796
ethyl (4S,5R,6R)-4-hydroxy-6-naphthalen-1-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1228690
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 6-(2,3-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2920809
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
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51400698

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate?
The IUPAC name of 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate (CID 7161054) is 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate.
What is the SMILES notation for 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate?
The canonical SMILES for 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate is CCOC(=O)[C@H]1C(c2cc([N+](=O)[O-])ccc2[O-])NC(=S)N[C@]1(O)C(F)(F)F.
What is the InChIKey of 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate?
The InChIKey is HFPVHFKMWIGMJN-NDAPUWOLSA-M. The full InChI is InChI=1S/C14H14F3N3O6S/c1-2-26-11(22)9-10(7-5-6(20(24)25)3-4-8(7)21)18-12(27)19-13(9,23)14(15,16)17/h3-5,9-10,21,23H,2H2,1H3,(H2,18,19,27)/p-1/t9-,10?,13-/m1/s1.
What are the key properties of 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate?
2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate has a molecular weight of 408.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate is sourced from PubChem (CID 7161054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).