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

C5H8ClNO7P2S — CID 21288935

IUPAC[2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cc1cnc(Cl)s1)P(=O)(O)O
InChIInChI=1S/C5H8ClNO7P2S/c6-4-7-2-3(17-4)1-5(8,15(9,10)11)16(12,13)14/h2,8H,1H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyNHNMCFUXRFTOBB-UHFFFAOYSA-N
MW323.59 g/mol
LogP0.34
Rot. Bonds4

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

[2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 21288935) has the molecular formula C5H8ClNO7P2S and a molecular weight of 323.59 g/mol. Its IUPAC name is [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID21288935
Molecular FormulaC5H8ClNO7P2S
Molecular Weight323.59 g/mol
Exact Mass322.92
IUPAC Name[2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cc1cnc(Cl)s1)P(=O)(O)O
InChIInChI=1S/C5H8ClNO7P2S/c6-4-7-2-3(17-4)1-5(8,15(9,10)11)16(12,13)14/h2,8H,1H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyNHNMCFUXRFTOBB-UHFFFAOYSA-N
XLogP0.34
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 50.34
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-Chloro-1,3-thiazol-5-yl)ethan-1-ol
CID 71721295
[(5-Ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
CID 17938600
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-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
CID 21288922
[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-(1,3-Thiazol-5-yl)ethylphosphonic acid
CID 69038820
2-(2-Methoxy-1,3-thiazol-5-yl)ethan-1-ol
CID 83674256

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 21288935) is [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(O)(Cc1cnc(Cl)s1)P(=O)(O)O.
What is the InChIKey of [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is NHNMCFUXRFTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO7P2S/c6-4-7-2-3(17-4)1-5(8,15(9,10)11)16(12,13)14/h2,8H,1H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 323.59 g/mol, XLogP of 0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 21288935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).