2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid

C6H8NO3PS — CID 170702483

IUPAC2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid
SMILESCP(=O)(CC(=O)O)c1cscn1
InChIInChI=1S/C6H8NO3PS/c1-11(10,2-6(8)9)5-3-12-4-7-5/h3-4H,2H2,1H3,(H,8,9)
InChIKeyYOYNNFNJYRTRPB-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.85
Rot. Bonds3

About 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid

2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid (PubChem CID 170702483) has the molecular formula C6H8NO3PS and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid.

Molecular Properties

Compound Name2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid
PubChem CID170702483
Molecular FormulaC6H8NO3PS
Molecular Weight205.17 g/mol
Exact Mass205.00
IUPAC Name2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid
SMILESCP(=O)(CC(=O)O)c1cscn1
InChIInChI=1S/C6H8NO3PS/c1-11(10,2-6(8)9)5-3-12-4-7-5/h3-4H,2H2,1H3,(H,8,9)
InChIKeyYOYNNFNJYRTRPB-UHFFFAOYSA-N
XLogP0.85
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylphosphoryloxymethyl)-1,3-thiazole
CID 123710075
3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid
CID 84587793
N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 63038406
2-[2-methoxyethyl(1,3-thiazole-4-carbonyl)amino]acetic acid
CID 63023024
3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119190716
2-[ethyl(1,3-thiazol-4-yl)amino]acetic acid
CID 69201905
1,3-thiazole-4-carbonyloxymethylphosphonic acid
CID 22280496
1,3-thiazole-4-carboxylic acid bromide
CID 53314464
2-(1,3-thiazole-4-carbonylamino)oxyacetic acid
CID 63913381
N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 175705206
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
2-hydroxy-1-(1,3-thiazol-4-yl)propan-1-one
CID 130672271

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid?
The IUPAC name of 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid (CID 170702483) is 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid.
What is the SMILES notation for 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid?
The canonical SMILES for 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid is CP(=O)(CC(=O)O)c1cscn1.
What is the InChIKey of 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid?
The InChIKey is YOYNNFNJYRTRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO3PS/c1-11(10,2-6(8)9)5-3-12-4-7-5/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid?
2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid has a molecular weight of 205.17 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,3-thiazol-4-yl)phosphoryl]acetic acid is sourced from PubChem (CID 170702483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).