[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate

C6H9N2O5PS — CID 165166380

IUPAC[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate
SMILESC/C(=N/O)c1nc(COP(=O)(O)O)cs1
InChIInChI=1S/C6H9N2O5PS/c1-4(8-9)6-7-5(3-15-6)2-13-14(10,11)12/h3,9H,2H2,1H3,(H2,10,11,12)/b8-4-
InChIKeyXLXINSJNOPJKOU-YWEYNIOJSA-N
MW252.19 g/mol
LogP0.95
Rot. Bonds4

About [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate

[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate (PubChem CID 165166380) has the molecular formula C6H9N2O5PS and a molecular weight of 252.19 g/mol. Its IUPAC name is [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate
PubChem CID165166380
Molecular FormulaC6H9N2O5PS
Molecular Weight252.19 g/mol
Exact Mass252.00
IUPAC Name[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate
SMILESC/C(=N/O)c1nc(COP(=O)(O)O)cs1
InChIInChI=1S/C6H9N2O5PS/c1-4(8-9)6-7-5(3-15-6)2-13-14(10,11)12/h3,9H,2H2,1H3,(H2,10,11,12)/b8-4-
InChIKeyXLXINSJNOPJKOU-YWEYNIOJSA-N
XLogP0.95
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate
CID 165166379
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1,3-thiazol-2-amine;methane
CID 160840726
4-[(3,5-dimethoxyphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63570853
methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 121307713
4-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213006
4-(chloromethyl)-N-methyl-1,3-thiazole-2-carboxamide
CID 69228277
4-[(4-ethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63574785
4-(2-trimethylsilylethoxymethoxymethyl)-1,3-thiazole-2-carbohydrazide
CID 131747491
N-[1-[5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 77103658
4-[(3,4-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63575479
4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 107718996
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate (CID 165166380) is [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate is C/C(=N/O)c1nc(COP(=O)(O)O)cs1.
What is the InChIKey of [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate?
The InChIKey is XLXINSJNOPJKOU-YWEYNIOJSA-N. The full InChI is InChI=1S/C6H9N2O5PS/c1-4(8-9)6-7-5(3-15-6)2-13-14(10,11)12/h3,9H,2H2,1H3,(H2,10,11,12)/b8-4-.
What are the key properties of [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate?
[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate has a molecular weight of 252.19 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 165166380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).