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

C13H16NO4PS — CID 50993360

IUPAC[5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESC=Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C13H16NO4PS/c1-4-11-14-13(10(20-11)7-8(2)3)9-5-6-12(18-9)19(15,16)17/h4-6,8H,1,7H2,2-3H3,(H2,15,16,17)
InChIKeyLZPBSOIZYNQALY-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.05
Rot. Bonds5

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

[5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993360) has the molecular formula C13H16NO4PS and a molecular weight of 313.31 g/mol. Its IUPAC name is [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993360
Molecular FormulaC13H16NO4PS
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name[5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESC=Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C13H16NO4PS/c1-4-11-14-13(10(20-11)7-8(2)3)9-5-6-12(18-9)19(15,16)17/h4-6,8H,1,7H2,2-3H3,(H2,15,16,17)
InChIKeyLZPBSOIZYNQALY-UHFFFAOYSA-N
XLogP3.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993360) is [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is C=Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1.
What is the InChIKey of [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is LZPBSOIZYNQALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO4PS/c1-4-11-14-13(10(20-11)7-8(2)3)9-5-6-12(18-9)19(15,16)17/h4-6,8H,1,7H2,2-3H3,(H2,15,16,17).
What are the key properties of [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 313.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).