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

C12H17N2O4PS — CID 50993366

IUPAC[5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C12H17N2O4PS/c1-7(2)6-9-11(14-12(13-3)20-9)8-4-5-10(18-8)19(15,16)17/h4-5,7H,6H2,1-3H3,(H,13,14)(H2,15,16,17)
InChIKeyCSBMGTCSBDVFHI-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.45
Rot. Bonds5

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

[5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993366) has the molecular formula C12H17N2O4PS and a molecular weight of 316.32 g/mol. Its IUPAC name is [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993366
Molecular FormulaC12H17N2O4PS
Molecular Weight316.32 g/mol
Exact Mass316.06
IUPAC Name[5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C12H17N2O4PS/c1-7(2)6-9-11(14-12(13-3)20-9)8-4-5-10(18-8)19(15,16)17/h4-5,7H,6H2,1-3H3,(H,13,14)(H2,15,16,17)
InChIKeyCSBMGTCSBDVFHI-UHFFFAOYSA-N
XLogP2.45
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993366) is [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1.
What is the InChIKey of [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is CSBMGTCSBDVFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O4PS/c1-7(2)6-9-11(14-12(13-3)20-9)8-4-5-10(18-8)19(15,16)17/h4-5,7H,6H2,1-3H3,(H,13,14)(H2,15,16,17).
What are the key properties of [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 316.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(methylamino)-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).