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

C13H11N2O4PS2 — CID 50992507

IUPAC[5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESNc1nc(-c2ccc(P(=O)(O)O)o2)c(Sc2ccccc2)s1
InChIInChI=1S/C13H11N2O4PS2/c14-13-15-11(9-6-7-10(19-9)20(16,17)18)12(22-13)21-8-4-2-1-3-5-8/h1-7H,(H2,14,15)(H2,16,17,18)
InChIKeyQBSAAIPRTVAUJX-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.94
Rot. Bonds4

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

[5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (PubChem CID 50992507) has the molecular formula C13H11N2O4PS2 and a molecular weight of 354.35 g/mol. Its IUPAC name is [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
PubChem CID50992507
Molecular FormulaC13H11N2O4PS2
Molecular Weight354.35 g/mol
Exact Mass353.99
IUPAC Name[5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESNc1nc(-c2ccc(P(=O)(O)O)o2)c(Sc2ccccc2)s1
InChIInChI=1S/C13H11N2O4PS2/c14-13-15-11(9-6-7-10(19-9)20(16,17)18)12(22-13)21-8-4-2-1-3-5-8/h1-7H,(H2,14,15)(H2,16,17,18)
InChIKeyQBSAAIPRTVAUJX-UHFFFAOYSA-N
XLogP2.94
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.94
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-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The IUPAC name of [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (CID 50992507) is [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The canonical SMILES for [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Sc2ccccc2)s1.
What is the InChIKey of [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The InChIKey is QBSAAIPRTVAUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N2O4PS2/c14-13-15-11(9-6-7-10(19-9)20(16,17)18)12(22-13)21-8-4-2-1-3-5-8/h1-7H,(H2,14,15)(H2,16,17,18).
What are the key properties of [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
[5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid has a molecular weight of 354.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-5-phenylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is sourced from PubChem (CID 50992507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).