bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate

C8H6N4O8PS2- — CID 118541597

IUPACbis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate
SMILESO=[N+]([O-])c1ncc(COP(=O)([O-])OCc2cnc([N+](=O)[O-])s2)s1
InChIInChI=1S/C8H7N4O8PS2/c13-11(14)7-9-1-5(22-7)3-19-21(17,18)20-4-6-2-10-8(23-6)12(15)16/h1-2H,3-4H2,(H,17,18)/p-1
InChIKeyMOHNRZBJUMSWKT-UHFFFAOYSA-M
MW381.26 g/mol
LogP1.62
Rot. Bonds8

About bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate

bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate (PubChem CID 118541597) has the molecular formula C8H6N4O8PS2- and a molecular weight of 381.26 g/mol. Its IUPAC name is bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate.

Molecular Properties

Compound Namebis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate
PubChem CID118541597
Molecular FormulaC8H6N4O8PS2-
Molecular Weight381.26 g/mol
Exact Mass380.94
IUPAC Namebis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate
SMILESO=[N+]([O-])c1ncc(COP(=O)([O-])OCc2cnc([N+](=O)[O-])s2)s1
InChIInChI=1S/C8H7N4O8PS2/c13-11(14)7-9-1-5(22-7)3-19-21(17,18)20-4-6-2-10-8(23-6)12(15)16/h1-2H,3-4H2,(H,17,18)/p-1
InChIKeyMOHNRZBJUMSWKT-UHFFFAOYSA-M
XLogP1.62
TPSA170.65 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-1,3-thiazol-5-amine
CID 15238445
N'-hydroxy-2-nitro-1,3-thiazole-5-carboximidamide
CID 119091322
N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine
CID 53230852
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
2-chloro-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
CID 79764993
2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
[5-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79764786
[5-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765434
2-ethoxy-4-(2-nitro-1,3-thiazol-5-yl)morpholine
CID 10563215
2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole
CID 79764108
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3-thiazole
CID 79765252
5-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-amine
CID 79775255

Frequently Asked Questions

What is the IUPAC name of bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate?
The IUPAC name of bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate (CID 118541597) is bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate.
What is the SMILES notation for bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate?
The canonical SMILES for bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate is O=[N+]([O-])c1ncc(COP(=O)([O-])OCc2cnc([N+](=O)[O-])s2)s1.
What is the InChIKey of bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate?
The InChIKey is MOHNRZBJUMSWKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N4O8PS2/c13-11(14)7-9-1-5(22-7)3-19-21(17,18)20-4-6-2-10-8(23-6)12(15)16/h1-2H,3-4H2,(H,17,18)/p-1.
What are the key properties of bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate?
bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate has a molecular weight of 381.26 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate is sourced from PubChem (CID 118541597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).