ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C16H19N3O6S — CID 2169506

IUPACethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@H](c2ccc(O)c(OCC)c2[N+](=O)[O-])[C@@H]1C(=O)OCC
InChIInChI=1S/C16H19N3O6S/c1-4-24-14-10(20)7-6-9(13(14)19(22)23)12-11(15(21)25-5-2)8(3)17-16(26)18-12/h6-7,11-12,20H,3-5H2,1-2H3,(H2,17,18,26)/t11-,12-/m1/s1
InChIKeyONRBIRMGYGUTAL-VXGBXAGGSA-N
MW381.41 g/mol
LogP1.91
Rot. Bonds6

About ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2169506) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2169506
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Nameethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@H](c2ccc(O)c(OCC)c2[N+](=O)[O-])[C@@H]1C(=O)OCC
InChIInChI=1S/C16H19N3O6S/c1-4-24-14-10(20)7-6-9(13(14)19(22)23)12-11(15(21)25-5-2)8(3)17-16(26)18-12/h6-7,11-12,20H,3-5H2,1-2H3,(H2,17,18,26)/t11-,12-/m1/s1
InChIKeyONRBIRMGYGUTAL-VXGBXAGGSA-N
XLogP1.91
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.91
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 ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate 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

1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 51389835
1-[4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 19579540
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3479126
2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2324276
(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088098
(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088186
4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2959802
2-methoxyethyl (4R,5S)-4-(2,4-dipropoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2392028
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368
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 (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2169506) is ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N[C@H](c2ccc(O)c(OCC)c2[N+](=O)[O-])[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is ONRBIRMGYGUTAL-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-4-24-14-10(20)7-6-9(13(14)19(22)23)12-11(15(21)25-5-2)8(3)17-16(26)18-12/h6-7,11-12,20H,3-5H2,1-2H3,(H2,17,18,26)/t11-,12-/m1/s1.
What are the key properties of ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2169506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).