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

C12H15N2O5PS — CID 24770594

IUPAC[5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H15N2O5PS/c1-12(2,3)10(15)9-8(14-11(13)21-9)6-4-5-7(19-6)20(16,17)18/h4-5H,1-3H3,(H2,13,14)(H2,16,17,18)
InChIKeyOQFMQCXGUUIUAO-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.02
Rot. Bonds3

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

[5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 24770594) has the molecular formula C12H15N2O5PS and a molecular weight of 330.30 g/mol. Its IUPAC name is [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID24770594
Molecular FormulaC12H15N2O5PS
Molecular Weight330.30 g/mol
Exact Mass330.04
IUPAC Name[5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H15N2O5PS/c1-12(2,3)10(15)9-8(14-11(13)21-9)6-4-5-7(19-6)20(16,17)18/h4-5H,1-3H3,(H2,13,14)(H2,16,17,18)
InChIKeyOQFMQCXGUUIUAO-UHFFFAOYSA-N
XLogP2.02
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 24770594) is [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CC(C)(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is OQFMQCXGUUIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O5PS/c1-12(2,3)10(15)9-8(14-11(13)21-9)6-4-5-7(19-6)20(16,17)18/h4-5H,1-3H3,(H2,13,14)(H2,16,17,18).
What are the key properties of [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 330.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 24770594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).