[[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid

C5H10N2O6P2S — CID 19992034

IUPAC[[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCc1scnc1NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H10N2O6P2S/c1-3-4(6-2-16-3)7-5(14(8,9)10)15(11,12)13/h2,5,7H,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyAJKCZRHOLSDURO-UHFFFAOYSA-N
MW288.16 g/mol
LogP0.50
Rot. Bonds4

About [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid

[[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 19992034) has the molecular formula C5H10N2O6P2S and a molecular weight of 288.16 g/mol. Its IUPAC name is [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID19992034
Molecular FormulaC5H10N2O6P2S
Molecular Weight288.16 g/mol
Exact Mass287.97
IUPAC Name[[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCc1scnc1NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H10N2O6P2S/c1-3-4(6-2-16-3)7-5(14(8,9)10)15(11,12)13/h2,5,7H,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyAJKCZRHOLSDURO-UHFFFAOYSA-N
XLogP0.50
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 50.50
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-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid (CID 19992034) is [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid is Cc1scnc1NC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is AJKCZRHOLSDURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O6P2S/c1-3-4(6-2-16-3)7-5(14(8,9)10)15(11,12)13/h2,5,7H,1H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid?
[[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 288.16 g/mol, XLogP of 0.50, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5-methyl-1,3-thiazol-4-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 19992034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).