(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C15H19N3O6S — CID 136969004

IUPAC(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2S1
InChIInChI=1S/C15H19N3O6S/c1-7(23-9-5-3-8(4-6-9)18(21)22)13-12(20)11(19)10-14(24-13)25-15(16-2)17-10/h3-7,10-14,19-20H,1-2H3,(H,16,17)/t7-,10+,11+,12-,13+,14+/m0/s1
InChIKeyZXALTOPRNQQXGL-LEBAEOPKSA-N
MW369.40 g/mol
LogP0.50
Rot. Bonds4

About (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136969004) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136969004
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2S1
InChIInChI=1S/C15H19N3O6S/c1-7(23-9-5-3-8(4-6-9)18(21)22)13-12(20)11(19)10-14(24-13)25-15(16-2)17-10/h3-7,10-14,19-20H,1-2H3,(H,16,17)/t7-,10+,11+,12-,13+,14+/m0/s1
InChIKeyZXALTOPRNQQXGL-LEBAEOPKSA-N
XLogP0.50
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol
CID 11597192
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
(4-nitrophenoxy)-(2-trimethylsilylethoxy)methanol
CID 59730458
trihydroxy-(4-nitrophenoxy)phosphanium
CID 70832943
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
(2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol
CID 127030803
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
dimethyl-[1-(4-nitrophenoxy)prop-2-enyl]silane
CID 154086636

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 136969004) is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is ZXALTOPRNQQXGL-LEBAEOPKSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-7(23-9-5-3-8(4-6-9)18(21)22)13-12(20)11(19)10-14(24-13)25-15(16-2)17-10/h3-7,10-14,19-20H,1-2H3,(H,16,17)/t7-,10+,11+,12-,13+,14+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 369.40 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-(4-nitrophenoxy)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136969004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).