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

C6H12N2O6P2S — CID 19992055

IUPAC[[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCc1cnc(N(C)C(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C6H12N2O6P2S/c1-4-3-7-5(17-4)8(2)6(15(9,10)11)16(12,13)14/h3,6H,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyDMOOYJJORWOTDV-UHFFFAOYSA-N
MW302.19 g/mol
LogP0.53
Rot. Bonds4

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

[[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 19992055) has the molecular formula C6H12N2O6P2S and a molecular weight of 302.19 g/mol. Its IUPAC name is [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID19992055
Molecular FormulaC6H12N2O6P2S
Molecular Weight302.19 g/mol
Exact Mass301.99
IUPAC Name[[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCc1cnc(N(C)C(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C6H12N2O6P2S/c1-4-3-7-5(17-4)8(2)6(15(9,10)11)16(12,13)14/h3,6H,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyDMOOYJJORWOTDV-UHFFFAOYSA-N
XLogP0.53
TPSA131.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 50.53
H-Bond Donors ≤ 54
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 [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid (CID 19992055) is [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid is Cc1cnc(N(C)C(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is DMOOYJJORWOTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6P2S/c1-4-3-7-5(17-4)8(2)6(15(9,10)11)16(12,13)14/h3,6H,1-2H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
[[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 302.19 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 19992055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).