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

C9H11N2O4PS2 — CID 50993606

IUPAC[5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESCCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C9H11N2O4PS2/c1-2-17-8-7(11-9(10)18-8)5-3-4-6(15-5)16(12,13)14/h3-4H,2H2,1H3,(H2,10,11)(H2,12,13,14)
InChIKeyWATZUHWUBCGPLK-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.90
Rot. Bonds4

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

[5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (PubChem CID 50993606) has the molecular formula C9H11N2O4PS2 and a molecular weight of 306.31 g/mol. Its IUPAC name is [5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
PubChem CID50993606
Molecular FormulaC9H11N2O4PS2
Molecular Weight306.31 g/mol
Exact Mass305.99
IUPAC Name[5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
SMILESCCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C9H11N2O4PS2/c1-2-17-8-7(11-9(10)18-8)5-3-4-6(15-5)16(12,13)14/h3-4H,2H2,1H3,(H2,10,11)(H2,12,13,14)
InChIKeyWATZUHWUBCGPLK-UHFFFAOYSA-N
XLogP1.90
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.90
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-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The IUPAC name of [5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid (CID 50993606) is [5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The canonical SMILES for [5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is CCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
The InChIKey is WATZUHWUBCGPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O4PS2/c1-2-17-8-7(11-9(10)18-8)5-3-4-6(15-5)16(12,13)14/h3-4H,2H2,1H3,(H2,10,11)(H2,12,13,14).
What are the key properties of [5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid?
[5-(2-amino-5-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid has a molecular weight of 306.31 g/mol, XLogP of 1.90, 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-ethylsulfanyl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).