[diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid

C24H28FNO8P2S — CID 90790114

IUPAC[diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid
SMILESCCOP(=O)(OCC)OC(c1ccc(C(=O)CCc2nc(-c3ccccc3)sc2C)c(F)c1)P(=O)(O)O
InChIInChI=1S/C24H28FNO8P2S/c1-4-32-36(31,33-5-2)34-24(35(28,29)30)18-11-12-19(20(25)15-18)22(27)14-13-21-16(3)37-23(26-21)17-9-7-6-8-10-17/h6-12,15,24H,4-5,13-14H2,1-3H3,(H2,28,29,30)
InChIKeyVQUGWSYXCJTKAS-UHFFFAOYSA-N
MW571.50 g/mol
LogP6.45
Rot. Bonds13

About [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid

[diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid (PubChem CID 90790114) has the molecular formula C24H28FNO8P2S and a molecular weight of 571.50 g/mol. Its IUPAC name is [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid
PubChem CID90790114
Molecular FormulaC24H28FNO8P2S
Molecular Weight571.50 g/mol
Exact Mass571.10
IUPAC Name[diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid
SMILESCCOP(=O)(OCC)OC(c1ccc(C(=O)CCc2nc(-c3ccccc3)sc2C)c(F)c1)P(=O)(O)O
InChIInChI=1S/C24H28FNO8P2S/c1-4-32-36(31,33-5-2)34-24(35(28,29)30)18-11-12-19(20(25)15-18)22(27)14-13-21-16(3)37-23(26-21)17-9-7-6-8-10-17/h6-12,15,24H,4-5,13-14H2,1-3H3,(H2,28,29,30)
InChIKeyVQUGWSYXCJTKAS-UHFFFAOYSA-N
XLogP6.45
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid (CID 90790114) is [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid is CCOP(=O)(OCC)OC(c1ccc(C(=O)CCc2nc(-c3ccccc3)sc2C)c(F)c1)P(=O)(O)O.
What is the InChIKey of [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid?
The InChIKey is VQUGWSYXCJTKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO8P2S/c1-4-32-36(31,33-5-2)34-24(35(28,29)30)18-11-12-19(20(25)15-18)22(27)14-13-21-16(3)37-23(26-21)17-9-7-6-8-10-17/h6-12,15,24H,4-5,13-14H2,1-3H3,(H2,28,29,30).
What are the key properties of [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid?
[diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid has a molecular weight of 571.50 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryloxy-[3-fluoro-4-[3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)propanoyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 90790114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).