[1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid

C6H11NO7P2S — CID 21288922

IUPAC[1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C6H11NO7P2S/c1-4-7-3-5(17-4)2-6(8,15(9,10)11)16(12,13)14/h3,8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyPNCAQTLGASIJIB-UHFFFAOYSA-N
MW303.17 g/mol
LogP-0.00
Rot. Bonds4

About [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 21288922) has the molecular formula C6H11NO7P2S and a molecular weight of 303.17 g/mol. Its IUPAC name is [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID21288922
Molecular FormulaC6H11NO7P2S
Molecular Weight303.17 g/mol
Exact Mass302.97
IUPAC Name[1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C6H11NO7P2S/c1-4-7-3-5(17-4)2-6(8,15(9,10)11)16(12,13)14/h3,8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyPNCAQTLGASIJIB-UHFFFAOYSA-N
XLogP-0.00
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methyl-thiazol-5-yl)-ethanol
CID 529638
[(5-Ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
CID 17938600
2-(2-Propyl-1,3-thiazol-5-yl)ethanol
CID 20369851
2-(2-Methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate
CID 20795947
[1-Hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid
CID 21284760
[1-Hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid
CID 21284804
[2-(2-Amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 21288923
[2-(2-Methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
CID 21288925
[2-(2-Chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 21288935
[2-(2-Methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid
CID 21288961
2-(3-Ethyl-2-methyl-1,3-thiazol-3-ium-5-yl)ethanol
CID 54119608
5-(2-Methoxyethyl)-2-methyl-1,3-thiazole
CID 67682440

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid (CID 21288922) is [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid is Cc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is PNCAQTLGASIJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO7P2S/c1-4-7-3-5(17-4)2-6(8,15(9,10)11)16(12,13)14/h3,8H,2H2,1H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 303.17 g/mol, XLogP of -0.00, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 21288922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).