5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H22N5O4S+ — CID 7105195

IUPAC5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[NH+]3C[C@@H](C)O[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C18H21N5O4S/c1-10-8-21(9-11(2)27-10)15(13-4-6-14(7-5-13)23(25)26)16-17(24)22-18(28-16)19-12(3)20-22/h4-7,10-11,15,24H,8-9H2,1-3H3/p+1/t10-,11-,15+/m1/s1
InChIKeyICPNSURZCLNRLC-HFAKWTLXSA-O
MW404.47 g/mol
LogP1.49
Rot. Bonds4

About 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7105195) has the molecular formula C18H22N5O4S+ and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7105195
Molecular FormulaC18H22N5O4S+
Molecular Weight404.47 g/mol
Exact Mass404.14
IUPAC Name5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[NH+]3C[C@@H](C)O[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C18H21N5O4S/c1-10-8-21(9-11(2)27-10)15(13-4-6-14(7-5-13)23(25)26)16-17(24)22-18(28-16)19-12(3)20-22/h4-7,10-11,15,24H,8-9H2,1-3H3/p+1/t10-,11-,15+/m1/s1
InChIKeyICPNSURZCLNRLC-HFAKWTLXSA-O
XLogP1.49
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-[(R)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105033
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105035
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105303
2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293495
2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4318582
5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7475687
2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880841
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199105
1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 3341718
5-[(S)-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172857
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199100
5-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104819

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7105195) is 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[NH+]3C[C@@H](C)O[C@H](C)C3)c(O)n2n1.
What is the InChIKey of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is ICPNSURZCLNRLC-HFAKWTLXSA-O. The full InChI is InChI=1S/C18H21N5O4S/c1-10-8-21(9-11(2)27-10)15(13-4-6-14(7-5-13)23(25)26)16-17(24)22-18(28-16)19-12(3)20-22/h4-7,10-11,15,24H,8-9H2,1-3H3/p+1/t10-,11-,15+/m1/s1.
What are the key properties of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 404.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7105195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).