[[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid

C8H16N2O6P2S — CID 10958471

IUPAC[[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C8H16N2O6P2S/c1-2-3-4-6-5-9-7(19-6)10-8(17(11,12)13)18(14,15)16/h5,8H,2-4H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyIPUSMGHNRFCXKP-UHFFFAOYSA-N
MW330.24 g/mol
LogP1.54
Rot. Bonds7

About [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid

[[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 10958471) has the molecular formula C8H16N2O6P2S and a molecular weight of 330.24 g/mol. Its IUPAC name is [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID10958471
Molecular FormulaC8H16N2O6P2S
Molecular Weight330.24 g/mol
Exact Mass330.02
IUPAC Name[[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C8H16N2O6P2S/c1-2-3-4-6-5-9-7(19-6)10-8(17(11,12)13)18(14,15)16/h5,8H,2-4H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyIPUSMGHNRFCXKP-UHFFFAOYSA-N
XLogP1.54
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid (CID 10958471) is [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid is CCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is IPUSMGHNRFCXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6P2S/c1-2-3-4-6-5-9-7(19-6)10-8(17(11,12)13)18(14,15)16/h5,8H,2-4H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
[[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 330.24 g/mol, XLogP of 1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5-butyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 10958471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).