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

C11H13ClNO4PS — CID 50993362

IUPAC[5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(Cl)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C11H13ClNO4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,14,15,16)
InChIKeySKZQHCHFWMLIRC-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.06
Rot. Bonds4

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

[5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993362) has the molecular formula C11H13ClNO4PS and a molecular weight of 321.72 g/mol. Its IUPAC name is [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993362
Molecular FormulaC11H13ClNO4PS
Molecular Weight321.72 g/mol
Exact Mass321.00
IUPAC Name[5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cc1sc(Cl)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C11H13ClNO4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,14,15,16)
InChIKeySKZQHCHFWMLIRC-UHFFFAOYSA-N
XLogP3.06
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993362) is [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CC(C)Cc1sc(Cl)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is SKZQHCHFWMLIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClNO4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,14,15,16).
What are the key properties of [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 321.72 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).