[2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid

C13H26N2O6P2S — CID 155540169

IUPAC[2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
SMILESCC(C)CCCC(C)c1cnc(NCC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C13H26N2O6P2S/c1-9(2)5-4-6-10(3)11-7-14-13(24-11)15-8-12(22(16,17)18)23(19,20)21/h7,9-10,12H,4-6,8H2,1-3H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyOOXNPIAOSSBUPH-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.17
Rot. Bonds10

About [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid

[2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid (PubChem CID 155540169) has the molecular formula C13H26N2O6P2S and a molecular weight of 400.37 g/mol. Its IUPAC name is [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
PubChem CID155540169
Molecular FormulaC13H26N2O6P2S
Molecular Weight400.37 g/mol
Exact Mass400.10
IUPAC Name[2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
SMILESCC(C)CCCC(C)c1cnc(NCC(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C13H26N2O6P2S/c1-9(2)5-4-6-10(3)11-7-14-13(24-11)15-8-12(22(16,17)18)23(19,20)21/h7,9-10,12H,4-6,8H2,1-3H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyOOXNPIAOSSBUPH-UHFFFAOYSA-N
XLogP3.17
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.17
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 [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid (CID 155540169) is [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid is CC(C)CCCC(C)c1cnc(NCC(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
The InChIKey is OOXNPIAOSSBUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O6P2S/c1-9(2)5-4-6-10(3)11-7-14-13(24-11)15-8-12(22(16,17)18)23(19,20)21/h7,9-10,12H,4-6,8H2,1-3H3,(H,14,15)(H2,16,17,18)(H2,19,20,21).
What are the key properties of [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
[2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid has a molecular weight of 400.37 g/mol, XLogP of 3.17, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(6-methylheptan-2-yl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 155540169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).