N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide

C17H21N3O6S2 — CID 46211463

IUPACN-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CCC(CO)CO)C(=S)S[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6S2/c1-10(23)18-14-15(12-4-2-3-5-13(12)20(25)26)28-17(27)19(16(14)24)7-6-11(8-21)9-22/h2-5,11,14-15,21-22H,6-9H2,1H3,(H,18,23)/t14-,15-/m0/s1
InChIKeyLFMGTMOYDXECJZ-GJZGRUSLSA-N
MW427.50 g/mol
LogP0.99
Rot. Bonds8

About N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide

N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide (PubChem CID 46211463) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide
PubChem CID46211463
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC NameN-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CCC(CO)CO)C(=S)S[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6S2/c1-10(23)18-14-15(12-4-2-3-5-13(12)20(25)26)28-17(27)19(16(14)24)7-6-11(8-21)9-22/h2-5,11,14-15,21-22H,6-9H2,1H3,(H,18,23)/t14-,15-/m0/s1
InChIKeyLFMGTMOYDXECJZ-GJZGRUSLSA-N
XLogP0.99
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione
CID 3057296
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 7306177
1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine
CID 142688924
N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3497870
methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3729686
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1372210
N-[(3R)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9178325
3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 2891357

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide?
The IUPAC name of N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide (CID 46211463) is N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide.
What is the SMILES notation for N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide?
The canonical SMILES for N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide is CC(=O)N[C@@H]1C(=O)N(CCC(CO)CO)C(=S)S[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide?
The InChIKey is LFMGTMOYDXECJZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-10(23)18-14-15(12-4-2-3-5-13(12)20(25)26)28-17(27)19(16(14)24)7-6-11(8-21)9-22/h2-5,11,14-15,21-22H,6-9H2,1H3,(H,18,23)/t14-,15-/m0/s1.
What are the key properties of N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide?
N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide is sourced from PubChem (CID 46211463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).