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

C7H14N2O6P2S — CID 11001596

IUPAC[phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
SMILESCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyTUWDIXVIOBTDEV-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.15
Rot. Bonds6

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

[phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid (PubChem CID 11001596) has the molecular formula C7H14N2O6P2S and a molecular weight of 316.21 g/mol. Its IUPAC name is [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
PubChem CID11001596
Molecular FormulaC7H14N2O6P2S
Molecular Weight316.21 g/mol
Exact Mass316.00
IUPAC Name[phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
SMILESCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyTUWDIXVIOBTDEV-UHFFFAOYSA-N
XLogP1.15
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.15
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
[Phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
CID 10860031
[[(5-Butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 10958471
5-Propyl-1,3-thiazol-2-amine
CID 3282236
[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
5-Butyl-thiazol-2-ylamine
CID 3822054
5-(3-Aminopropyl)-1,3-thiazol-2-amine
CID 21064773
N-methyl-5-propyl-1,3-thiazol-2-amine
CID 22081042
(5-Propyl-1,3-thiazol-2-yl)carbamic acid
CID 22356139

Frequently Asked Questions

What is the IUPAC name of [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
The IUPAC name of [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid (CID 11001596) is [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid.
What is the SMILES notation for [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
The canonical SMILES for [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid is CCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
The InChIKey is TUWDIXVIOBTDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid?
[phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid has a molecular weight of 316.21 g/mol, XLogP of 1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid is sourced from PubChem (CID 11001596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).