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

C11H15N2O4PS2 — CID 50993607

IUPAC[5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESCC(C)(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C11H15N2O4PS2/c1-11(2,3)20-9-8(13-10(12)19-9)6-4-5-7(17-6)18(14,15)16/h4-5H,1-3H3,(H2,12,13)(H2,14,15,16)
InChIKeyAOFFCAAOLFSIKX-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.68
Rot. Bonds3

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

[5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (PubChem CID 50993607) has the molecular formula C11H15N2O4PS2 and a molecular weight of 334.36 g/mol. Its IUPAC name is [5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
PubChem CID50993607
Molecular FormulaC11H15N2O4PS2
Molecular Weight334.36 g/mol
Exact Mass334.02
IUPAC Name[5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESCC(C)(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C11H15N2O4PS2/c1-11(2,3)20-9-8(13-10(12)19-9)6-4-5-7(17-6)18(14,15)16/h4-5H,1-3H3,(H2,12,13)(H2,14,15,16)
InChIKeyAOFFCAAOLFSIKX-UHFFFAOYSA-N
XLogP2.68
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.68
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-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The IUPAC name of [5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (CID 50993607) is [5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The canonical SMILES for [5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is CC(C)(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The InChIKey is AOFFCAAOLFSIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O4PS2/c1-11(2,3)20-9-8(13-10(12)19-9)6-4-5-7(17-6)18(14,15)16/h4-5H,1-3H3,(H2,12,13)(H2,14,15,16).
What are the key properties of [5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
[5-(2-amino-5-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid has a molecular weight of 334.36 g/mol, XLogP of 2.68, 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-tert-butylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).