(5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one

C16H19N3O8S2 — CID 15280195

IUPAC(5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one
SMILESN[C@H]1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=S)S[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O8S2/c17-9-13(6-1-3-7(4-2-6)19(25)26)29-16(28)18(14(9)24)15-12(23)11(22)10(21)8(5-20)27-15/h1-4,8-13,15,20-23H,5,17H2/t8-,9-,10-,11+,12-,13+,15-/m1/s1
InChIKeyFWYXFJLPYDNALE-HTXOZCRQSA-N
MW445.48 g/mol
LogP-1.38
Rot. Bonds4

About (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one

(5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one (PubChem CID 15280195) has the molecular formula C16H19N3O8S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name(5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one
PubChem CID15280195
Molecular FormulaC16H19N3O8S2
Molecular Weight445.48 g/mol
Exact Mass445.06
IUPAC Name(5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one
SMILESN[C@H]1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=S)S[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O8S2/c17-9-13(6-1-3-7(4-2-6)19(25)26)29-16(28)18(14(9)24)15-12(23)11(22)10(21)8(5-20)27-15/h1-4,8-13,15,20-23H,5,17H2/t8-,9-,10-,11+,12-,13+,15-/m1/s1
InChIKeyFWYXFJLPYDNALE-HTXOZCRQSA-N
XLogP-1.38
TPSA179.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide
CID 23239070
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
CID 3008473
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-nitroindol-1-yl)oxolane-3,4-diol
CID 14703262
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea
CID 22503863
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
CID 57395103
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
CID 21115851
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
CID 87814818

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one?
The IUPAC name of (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one (CID 15280195) is (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one.
What is the SMILES notation for (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one?
The canonical SMILES for (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one is N[C@H]1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=S)S[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one?
The InChIKey is FWYXFJLPYDNALE-HTXOZCRQSA-N. The full InChI is InChI=1S/C16H19N3O8S2/c17-9-13(6-1-3-7(4-2-6)19(25)26)29-16(28)18(14(9)24)15-12(23)11(22)10(21)8(5-20)27-15/h1-4,8-13,15,20-23H,5,17H2/t8-,9-,10-,11+,12-,13+,15-/m1/s1.
What are the key properties of (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one?
(5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one has a molecular weight of 445.48 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-amino-6-(4-nitrophenyl)-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-4-one is sourced from PubChem (CID 15280195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).