[1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid

C6H11NO7P2S — CID 21284760

IUPAC[1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCc1cncs1)P(=O)(O)O
InChIInChI=1S/C6H11NO7P2S/c8-6(15(9,10)11,16(12,13)14)2-1-5-3-7-4-17-5/h3-4,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyPYJRWIXWDIKLGE-UHFFFAOYSA-N
MW303.17 g/mol
LogP0.08
Rot. Bonds5

About [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid

[1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid (PubChem CID 21284760) has the molecular formula C6H11NO7P2S and a molecular weight of 303.17 g/mol. Its IUPAC name is [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid
PubChem CID21284760
Molecular FormulaC6H11NO7P2S
Molecular Weight303.17 g/mol
Exact Mass302.97
IUPAC Name[1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCc1cncs1)P(=O)(O)O
InChIInChI=1S/C6H11NO7P2S/c8-6(15(9,10)11,16(12,13)14)2-1-5-3-7-4-17-5/h3-4,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyPYJRWIXWDIKLGE-UHFFFAOYSA-N
XLogP0.08
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 50.08
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

3-(1,3-Thiazol-5-yl)propan-1-ol
CID 17957431
[(5-Butyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
CID 17938599
[1-Hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid
CID 21284804
[1-Hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
CID 21288922
[2-(2-Chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 21288935
4-(1,3-Thiazol-5-yl)butan-2-ol
CID 112643796
2-(1,3-Thiazol-5-ylmethyl)propane-1,3-diol
CID 112645387
3-(2-Methoxy-1,3-thiazol-5-yl)propan-1-ol
CID 130593238
3-(2-Chloro-1,3-thiazol-5-yl)propan-1-ol
CID 133055082
(2R)-4-(1,3-thiazol-5-yl)butan-2-ol
CID 165628806
(2S)-4-(1,3-thiazol-5-yl)butan-2-ol
CID 165883737

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid (CID 21284760) is [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid is O=P(O)(O)C(O)(CCc1cncs1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid?
The InChIKey is PYJRWIXWDIKLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO7P2S/c8-6(15(9,10)11,16(12,13)14)2-1-5-3-7-4-17-5/h3-4,8H,1-2H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid?
[1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid has a molecular weight of 303.17 g/mol, XLogP of 0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-phosphono-3-(1,3-thiazol-5-yl)propyl]phosphonic acid is sourced from PubChem (CID 21284760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).