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

C12H15N2O5PS — CID 50993443

IUPAC[5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(C(N)=O)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H15N2O5PS/c1-6(2)5-8-10(14-12(21-8)11(13)15)7-3-4-9(19-7)20(16,17)18/h3-4,6H,5H2,1-2H3,(H2,13,15)(H2,16,17,18)
InChIKeyVUVSGYGMHPNCJW-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.50
Rot. Bonds5

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

[5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993443) has the molecular formula C12H15N2O5PS and a molecular weight of 330.30 g/mol. Its IUPAC name is [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993443
Molecular FormulaC12H15N2O5PS
Molecular Weight330.30 g/mol
Exact Mass330.04
IUPAC Name[5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(C(N)=O)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H15N2O5PS/c1-6(2)5-8-10(14-12(21-8)11(13)15)7-3-4-9(19-7)20(16,17)18/h3-4,6H,5H2,1-2H3,(H2,13,15)(H2,16,17,18)
InChIKeyVUVSGYGMHPNCJW-UHFFFAOYSA-N
XLogP1.50
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.50
H-Bond Donors ≤ 53
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-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993443) is [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CC(C)Cc1sc(C(N)=O)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is VUVSGYGMHPNCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O5PS/c1-6(2)5-8-10(14-12(21-8)11(13)15)7-3-4-9(19-7)20(16,17)18/h3-4,6H,5H2,1-2H3,(H2,13,15)(H2,16,17,18).
What are the key properties of [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 330.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).