[5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

C12H13N2O4PS — CID 50993365

IUPAC[5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(C#N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H13N2O4PS/c1-7(2)5-9-12(14-10(6-13)20-9)8-3-4-11(18-8)19(15,16)17/h3-4,7H,5H2,1-2H3,(H2,15,16,17)
InChIKeyIXRARPHYYKOUNF-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.28
Rot. Bonds4

About [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

[5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993365) has the molecular formula C12H13N2O4PS and a molecular weight of 312.29 g/mol. Its IUPAC name is [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993365
Molecular FormulaC12H13N2O4PS
Molecular Weight312.29 g/mol
Exact Mass312.03
IUPAC Name[5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(C#N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H13N2O4PS/c1-7(2)5-9-12(14-10(6-13)20-9)8-3-4-11(18-8)19(15,16)17/h3-4,7H,5H2,1-2H3,(H2,15,16,17)
InChIKeyIXRARPHYYKOUNF-UHFFFAOYSA-N
XLogP2.28
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993365) is [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CC(C)Cc1sc(C#N)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is IXRARPHYYKOUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O4PS/c1-7(2)5-9-12(14-10(6-13)20-9)8-3-4-11(18-8)19(15,16)17/h3-4,7H,5H2,1-2H3,(H2,15,16,17).
What are the key properties of [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 312.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-cyano-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).