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

C16H17N2O4PS — CID 22280497

IUPAC[2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
SMILESCC(C)Cc1sc(-c2cccnc2)nc1-c1occc1P(=O)(O)O
InChIInChI=1S/C16H17N2O4PS/c1-10(2)8-13-14(15-12(5-7-22-15)23(19,20)21)18-16(24-13)11-4-3-6-17-9-11/h3-7,9-10H,8H2,1-2H3,(H2,19,20,21)
InChIKeyDLBQWOPVIUGOPB-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.47
Rot. Bonds5

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

[2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid (PubChem CID 22280497) has the molecular formula C16H17N2O4PS and a molecular weight of 364.36 g/mol. Its IUPAC name is [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
PubChem CID22280497
Molecular FormulaC16H17N2O4PS
Molecular Weight364.36 g/mol
Exact Mass364.06
IUPAC Name[2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid
SMILESCC(C)Cc1sc(-c2cccnc2)nc1-c1occc1P(=O)(O)O
InChIInChI=1S/C16H17N2O4PS/c1-10(2)8-13-14(15-12(5-7-22-15)23(19,20)21)18-16(24-13)11-4-3-6-17-9-11/h3-7,9-10H,8H2,1-2H3,(H2,19,20,21)
InChIKeyDLBQWOPVIUGOPB-UHFFFAOYSA-N
XLogP3.47
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Furan-2-yl)-2-pyridin-3-yl-1,3-thiazole
CID 2347622
4-(Furan-2-yl)-2-pyridin-2-yl-1,3-thiazole
CID 2562136
2-Methyl-5-isobutyl-4-[2-(5-phosphono)furanyl]-thiazole
CID 50993358
2-Ethyl-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993359
2-Hydroxymethyl-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993361
5-Isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 53321970
Sipagladenant
CID 23144148
2-[2-(Furan-2-yl)-6-[4-(1,3-thiazol-2-yl)phenyl]-4-pyridinyl]-1,3-thiazole
CID 145983842
Myc-IN-2
CID 145985805
2-Vinyl-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993360
2-Cyano-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993365
2-(3-Pyridyl)-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993447

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
The IUPAC name of [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid (CID 22280497) is [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid.
What is the SMILES notation for [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
The canonical SMILES for [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid is CC(C)Cc1sc(-c2cccnc2)nc1-c1occc1P(=O)(O)O.
What is the InChIKey of [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
The InChIKey is DLBQWOPVIUGOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O4PS/c1-10(2)8-13-14(15-12(5-7-22-15)23(19,20)21)18-16(24-13)11-4-3-6-17-9-11/h3-7,9-10H,8H2,1-2H3,(H2,19,20,21).
What are the key properties of [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid?
[2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid has a molecular weight of 364.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-methylpropyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]furan-3-yl]phosphonic acid is sourced from PubChem (CID 22280497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).