(2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate

C6H8NO5PS — CID 165166379

IUPAC(2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate
SMILESCC(=O)c1nc(COP(=O)(O)O)cs1
InChIInChI=1S/C6H8NO5PS/c1-4(8)6-7-5(3-14-6)2-12-13(9,10)11/h3H,2H2,1H3,(H2,9,10,11)
InChIKeyOZPNVTXCGOJVCJ-UHFFFAOYSA-N
MW237.17 g/mol
LogP0.95
Rot. Bonds4

About (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate

(2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate (PubChem CID 165166379) has the molecular formula C6H8NO5PS and a molecular weight of 237.17 g/mol. Its IUPAC name is (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate
PubChem CID165166379
Molecular FormulaC6H8NO5PS
Molecular Weight237.17 g/mol
Exact Mass236.99
IUPAC Name(2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate
SMILESCC(=O)c1nc(COP(=O)(O)O)cs1
InChIInChI=1S/C6H8NO5PS/c1-4(8)6-7-5(3-14-6)2-12-13(9,10)11/h3H,2H2,1H3,(H2,9,10,11)
InChIKeyOZPNVTXCGOJVCJ-UHFFFAOYSA-N
XLogP0.95
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-4-yl]methyl dihydrogen phosphate
CID 165166380
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1,3-thiazol-2-amine;methane
CID 160840726
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(4-acetyl-3-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 107718996
4-[(3,5-dimethoxyphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63570853
4-[(4-bromophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55215150
methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 121307713
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
4-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213006
4-(chloromethyl)-N-methyl-1,3-thiazole-2-carboxamide
CID 69228277
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664330

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate?
The IUPAC name of (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate (CID 165166379) is (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate.
What is the SMILES notation for (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate?
The canonical SMILES for (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate is CC(=O)c1nc(COP(=O)(O)O)cs1.
What is the InChIKey of (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate?
The InChIKey is OZPNVTXCGOJVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO5PS/c1-4(8)6-7-5(3-14-6)2-12-13(9,10)11/h3H,2H2,1H3,(H2,9,10,11).
What are the key properties of (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate?
(2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate has a molecular weight of 237.17 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate is sourced from PubChem (CID 165166379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).