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

C7H13NO7P2S — CID 21284804

IUPAC[1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid
SMILESCc1ncc(CCC(O)(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C7H13NO7P2S/c1-5-8-4-6(18-5)2-3-7(9,16(10,11)12)17(13,14)15/h4,9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyWFFDAVXCSRTNQZ-UHFFFAOYSA-N
MW317.20 g/mol
LogP0.39
Rot. Bonds5

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

[1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid (PubChem CID 21284804) has the molecular formula C7H13NO7P2S and a molecular weight of 317.20 g/mol. Its IUPAC name is [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid
PubChem CID21284804
Molecular FormulaC7H13NO7P2S
Molecular Weight317.20 g/mol
Exact Mass316.99
IUPAC Name[1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid
SMILESCc1ncc(CCC(O)(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C7H13NO7P2S/c1-5-8-4-6(18-5)2-3-7(9,16(10,11)12)17(13,14)15/h4,9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyWFFDAVXCSRTNQZ-UHFFFAOYSA-N
XLogP0.39
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5-Butyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
CID 17938599
[(5-Ethyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
CID 17938600
3-(2-Methyl-1,3-thiazol-5-yl)propan-1-ol
CID 20388955
[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-Methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
CID 21288925
4-(2-Methylthiazol-5-yl)butan-2-ol
CID 79423578
3-(2-Methoxy-1,3-thiazol-5-yl)propan-1-ol
CID 130593238
(2R)-4-(2-methyl-1,3-thiazol-5-yl)butan-2-ol
CID 165610733
(2S)-4-(2-methyl-1,3-thiazol-5-yl)butan-2-ol
CID 165683985
3-[2-(Propan-2-yl)-1,3-thiazol-5-yl]propan-1-ol
CID 165976219

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid (CID 21284804) is [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid is Cc1ncc(CCC(O)(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The InChIKey is WFFDAVXCSRTNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO7P2S/c1-5-8-4-6(18-5)2-3-7(9,16(10,11)12)17(13,14)15/h4,9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid has a molecular weight of 317.20 g/mol, XLogP of 0.39, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(2-methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 21284804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).