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

C12H16NO4PS2 — CID 50993364

IUPAC[5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCSc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C12H16NO4PS2/c1-7(2)6-9-11(13-12(19-3)20-9)8-4-5-10(17-8)18(14,15)16/h4-5,7H,6H2,1-3H3,(H2,14,15,16)
InChIKeyRGIYPSOAGCFSHX-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.13
Rot. Bonds5

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

[5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993364) has the molecular formula C12H16NO4PS2 and a molecular weight of 333.37 g/mol. Its IUPAC name is [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993364
Molecular FormulaC12H16NO4PS2
Molecular Weight333.37 g/mol
Exact Mass333.03
IUPAC Name[5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCSc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C12H16NO4PS2/c1-7(2)6-9-11(13-12(19-3)20-9)8-4-5-10(17-8)18(14,15)16/h4-5,7H,6H2,1-3H3,(H2,14,15,16)
InChIKeyRGIYPSOAGCFSHX-UHFFFAOYSA-N
XLogP3.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993364) is [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CSc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1.
What is the InChIKey of [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is RGIYPSOAGCFSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO4PS2/c1-7(2)6-9-11(13-12(19-3)20-9)8-4-5-10(17-8)18(14,15)16/h4-5,7H,6H2,1-3H3,(H2,14,15,16).
What are the key properties of [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 333.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-methylpropyl)-2-methylsulfanyl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).