[phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid

C7H14N2O6P2S — CID 10860031

IUPAC[phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
SMILESCC(C)c1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C7H14N2O6P2S/c1-4(2)5-3-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h3-4,7H,1-2H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyJICXOXOYMQTVDO-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.32
Rot. Bonds5

About [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid

[phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid (PubChem CID 10860031) has the molecular formula C7H14N2O6P2S and a molecular weight of 316.21 g/mol. Its IUPAC name is [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
PubChem CID10860031
Molecular FormulaC7H14N2O6P2S
Molecular Weight316.21 g/mol
Exact Mass316.00
IUPAC Name[phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
SMILESCC(C)c1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C7H14N2O6P2S/c1-4(2)5-3-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h3-4,7H,1-2H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyJICXOXOYMQTVDO-UHFFFAOYSA-N
XLogP1.32
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.32
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

[[(5-Ethyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 9972123
1-(5-Methylthiazol-2-ylamino)-methane-1,1-diphosphonic acid
CID 10469336
[[(5-Butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 10958471
[Phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
CID 11001596
5-(Propan-2-yl)-1,3-thiazol-2-amine
CID 10486954
[2-[[5-(6-Methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
CID 155540169
[2-[[5-(3,7-Dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
CID 155547938
5-ethyl-N-methyl-1,3-thiazol-2-amine
CID 817037
[[Methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992055
[2-(2-Amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 21288923
(5-Propan-2-yl-1,3-thiazol-2-yl)urea
CID 54397790
[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
CID 57117737

Frequently Asked Questions

What is the IUPAC name of [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
The IUPAC name of [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid (CID 10860031) is [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid.
What is the SMILES notation for [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
The canonical SMILES for [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid is CC(C)c1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
The InChIKey is JICXOXOYMQTVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6P2S/c1-4(2)5-3-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h3-4,7H,1-2H3,(H,8,9)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
[phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid has a molecular weight of 316.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid is sourced from PubChem (CID 10860031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).