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

C12H16NO4PS — CID 50993358

IUPAC[5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C12H16NO4PS/c1-7(2)6-10-12(13-8(3)19-10)9-4-5-11(17-9)18(14,15)16/h4-5,7H,6H2,1-3H3,(H2,14,15,16)
InChIKeyDCDMCCKVTDICCM-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.71
Rot. Bonds4

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

[5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993358) has the molecular formula C12H16NO4PS and a molecular weight of 301.30 g/mol. Its IUPAC name is [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993358
Molecular FormulaC12H16NO4PS
Molecular Weight301.30 g/mol
Exact Mass301.05
IUPAC Name[5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESCc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1
InChIInChI=1S/C12H16NO4PS/c1-7(2)6-10-12(13-8(3)19-10)9-4-5-11(17-9)18(14,15)16/h4-5,7H,6H2,1-3H3,(H2,14,15,16)
InChIKeyDCDMCCKVTDICCM-UHFFFAOYSA-N
XLogP2.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mb-05032
CID 11289630
{5-[2-Amino-5-(2,2-dimethylpropionyl)thiazol-4-yl]-furan-2-yl}phosphonic acid
CID 24770594
2-Ethyl-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993359
2-Hydroxymethyl-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993361
2-Chloro-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993362
2-Bromo-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993363
2-Methylthio-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993364
2-Methylamino-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993366
2-Amino-5-hydroxymethyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993448
[5-(2-Amino-5-propan-2-yl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
CID 50993449
2-Amino-5-cyclobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993523
2-Amino-5-benzyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993529

Frequently Asked Questions

What is the IUPAC name of [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993358) is [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1.
What is the InChIKey of [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is DCDMCCKVTDICCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO4PS/c1-7(2)6-10-12(13-8(3)19-10)9-4-5-11(17-9)18(14,15)16/h4-5,7H,6H2,1-3H3,(H2,14,15,16).
What are the key properties of [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 301.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-methyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).