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

C12H17N2O4PS — CID 50993523

IUPAC[5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H17N2O4PS/c1-12(2,3)6-8-10(14-11(13)20-8)7-4-5-9(18-7)19(15,16)17/h4-5H,6H2,1-3H3,(H2,13,14)(H2,15,16,17)
InChIKeyDZIHZGSPDNFJBW-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.38
Rot. Bonds3

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

[5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993523) has the molecular formula C12H17N2O4PS and a molecular weight of 316.32 g/mol. Its IUPAC name is [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993523
Molecular FormulaC12H17N2O4PS
Molecular Weight316.32 g/mol
Exact Mass316.06
IUPAC Name[5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCC(C)(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIInChI=1S/C12H17N2O4PS/c1-12(2,3)6-8-10(14-11(13)20-8)7-4-5-9(18-7)19(15,16)17/h4-5H,6H2,1-3H3,(H2,13,14)(H2,15,16,17)
InChIKeyDZIHZGSPDNFJBW-UHFFFAOYSA-N
XLogP2.38
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.38
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-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993523) is [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is CC(C)(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1.
What is the InChIKey of [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is DZIHZGSPDNFJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O4PS/c1-12(2,3)6-8-10(14-11(13)20-8)7-4-5-9(18-7)19(15,16)17/h4-5H,6H2,1-3H3,(H2,13,14)(H2,15,16,17).
What are the key properties of [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 316.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-amino-5-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).