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

C12H15ClNO4PS — CID 22280447

IUPAC[2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
SMILESCC(C)Cc1sc(CCl)nc1-c1occc1P(=O)(O)O
InChIInChI=1S/C12H15ClNO4PS/c1-7(2)5-9-11(14-10(6-13)20-9)12-8(3-4-18-12)19(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17)
InChIKeySKLDCRDLYLNXIG-UHFFFAOYSA-N
MW335.75 g/mol
LogP3.14
Rot. Bonds5

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

[2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid (PubChem CID 22280447) has the molecular formula C12H15ClNO4PS and a molecular weight of 335.75 g/mol. Its IUPAC name is [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
PubChem CID22280447
Molecular FormulaC12H15ClNO4PS
Molecular Weight335.75 g/mol
Exact Mass335.01
IUPAC Name[2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
SMILESCC(C)Cc1sc(CCl)nc1-c1occc1P(=O)(O)O
InChIInChI=1S/C12H15ClNO4PS/c1-7(2)5-9-11(14-10(6-13)20-9)12-8(3-4-18-12)19(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17)
InChIKeySKLDCRDLYLNXIG-UHFFFAOYSA-N
XLogP3.14
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(5-ethyl-2-methyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
CID 22280573
[2-[2-acetamido-5-(methoxymethyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
CID 22280682
[2-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
CID 23511483
[2-[2-amino-5-(hydroxymethyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
CID 22280638
[2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
CID 22280500
[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid
CID 22280435
[2-(2-propan-2-yl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
CID 22280661
[5-[2-bromo-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
CID 50993363
[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;hydrobromide
CID 156613512
[5-[2-ethenyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
CID 50993360
[5-[2-carbamoyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
CID 50993443
[2-(1H-pyrazol-5-yl)furan-3-yl]phosphonic acid
CID 139950211

Frequently Asked Questions

What is the IUPAC name of [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
The IUPAC name of [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid (CID 22280447) is [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid.
What is the SMILES notation for [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
The canonical SMILES for [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid is CC(C)Cc1sc(CCl)nc1-c1occc1P(=O)(O)O.
What is the InChIKey of [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
The InChIKey is SKLDCRDLYLNXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClNO4PS/c1-7(2)5-9-11(14-10(6-13)20-9)12-8(3-4-18-12)19(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17).
What are the key properties of [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
[2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid has a molecular weight of 335.75 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(chloromethyl)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid is sourced from PubChem (CID 22280447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).