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

C10H13N2O4PS2 — CID 50992872

IUPAC[5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESCC(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C10H13N2O4PS2/c1-5(2)18-9-8(12-10(11)19-9)6-3-4-7(16-6)17(13,14)15/h3-5H,1-2H3,(H2,11,12)(H2,13,14,15)
InChIKeyPHDBXOWKACHZFP-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.29
Rot. Bonds4

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

[5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (PubChem CID 50992872) has the molecular formula C10H13N2O4PS2 and a molecular weight of 320.33 g/mol. Its IUPAC name is [5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
PubChem CID50992872
Molecular FormulaC10H13N2O4PS2
Molecular Weight320.33 g/mol
Exact Mass320.01
IUPAC Name[5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESCC(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C10H13N2O4PS2/c1-5(2)18-9-8(12-10(11)19-9)6-3-4-7(16-6)17(13,14)15/h3-5H,1-2H3,(H2,11,12)(H2,13,14,15)
InChIKeyPHDBXOWKACHZFP-UHFFFAOYSA-N
XLogP2.29
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.29
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-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The IUPAC name of [5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (CID 50992872) is [5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The canonical SMILES for [5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is CC(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The InChIKey is PHDBXOWKACHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O4PS2/c1-5(2)18-9-8(12-10(11)19-9)6-3-4-7(16-6)17(13,14)15/h3-5H,1-2H3,(H2,11,12)(H2,13,14,15).
What are the key properties of [5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
[5-(2-amino-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid has a molecular weight of 320.33 g/mol, XLogP of 2.29, 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-propan-2-ylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is sourced from PubChem (CID 50992872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).