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

C16H17N2O4PS — CID 50993447

IUPAC[5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(-c2cccnc2)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C16H17N2O4PS/c1-10(2)8-13-15(12-5-6-14(22-12)23(19,20)21)18-16(24-13)11-4-3-7-17-9-11/h3-7,9-10H,8H2,1-2H3,(H2,19,20,21)
InChIKeyQDKUWGCAHDZIIA-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.47
Rot. Bonds5

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

[5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993447) has the molecular formula C16H17N2O4PS and a molecular weight of 364.36 g/mol. Its IUPAC name is [5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993447
Molecular FormulaC16H17N2O4PS
Molecular Weight364.36 g/mol
Exact Mass364.06
IUPAC Name[5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(-c2cccnc2)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C16H17N2O4PS/c1-10(2)8-13-15(12-5-6-14(22-12)23(19,20)21)18-16(24-13)11-4-3-7-17-9-11/h3-7,9-10H,8H2,1-2H3,(H2,19,20,21)
InChIKeyQDKUWGCAHDZIIA-UHFFFAOYSA-N
XLogP3.47
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.47
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-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993447) is [5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CC(C)Cc1sc(-c2cccnc2)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is QDKUWGCAHDZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O4PS/c1-10(2)8-13-15(12-5-6-14(22-12)23(19,20)21)18-16(24-13)11-4-3-7-17-9-11/h3-7,9-10H,8H2,1-2H3,(H2,19,20,21).
What are the key properties of [5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 364.36 g/mol, XLogP of 3.47, 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-pyridin-3-yl-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).