[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium

C38H34FNO6PS+ — CID 71103544

IUPAC[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
SMILESCO[P+](O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CCC(=O)c4ccc(F)cc4)SC(=O)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1
InChIInChI=1S/C38H33FNO6PS/c1-45-47(44,46-2)32-19-12-27(13-20-32)29-14-21-33(35(42)24-29)37-36(23-22-34(41)28-8-15-30(39)16-9-28)48-38(43)40(37)31-17-10-26(11-18-31)25-6-4-3-5-7-25/h3-21,24,36-37,44H,22-23H2,1-2H3/p+1/t36-,37-/m1/s1
InChIKeyKAVWMNVAOISRPC-FZNHDDJXSA-O
MW682.73 g/mol
LogP8.98
Rot. Bonds11

About [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium

[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium (PubChem CID 71103544) has the molecular formula C38H34FNO6PS+ and a molecular weight of 682.73 g/mol. Its IUPAC name is [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium.

Molecular Properties

Compound Name[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
PubChem CID71103544
Molecular FormulaC38H34FNO6PS+
Molecular Weight682.73 g/mol
Exact Mass682.18
IUPAC Name[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium
SMILESCO[P+](O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CCC(=O)c4ccc(F)cc4)SC(=O)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1
InChIInChI=1S/C38H33FNO6PS/c1-45-47(44,46-2)32-19-12-27(13-20-32)29-14-21-33(35(42)24-29)37-36(23-22-34(41)28-8-15-30(39)16-9-28)48-38(43)40(37)31-17-10-26(11-18-31)25-6-4-3-5-7-25/h3-21,24,36-37,44H,22-23H2,1-2H3/p+1/t36-,37-/m1/s1
InChIKeyKAVWMNVAOISRPC-FZNHDDJXSA-O
XLogP8.98
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
The IUPAC name of [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium (CID 71103544) is [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium.
What is the SMILES notation for [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
The canonical SMILES for [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium is CO[P+](O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CCC(=O)c4ccc(F)cc4)SC(=O)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1.
What is the InChIKey of [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
The InChIKey is KAVWMNVAOISRPC-FZNHDDJXSA-O. The full InChI is InChI=1S/C38H33FNO6PS/c1-45-47(44,46-2)32-19-12-27(13-20-32)29-14-21-33(35(42)24-29)37-36(23-22-34(41)28-8-15-30(39)16-9-28)48-38(43)40(37)31-17-10-26(11-18-31)25-6-4-3-5-7-25/h3-21,24,36-37,44H,22-23H2,1-2H3/p+1/t36-,37-/m1/s1.
What are the key properties of [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium?
[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium has a molecular weight of 682.73 g/mol, XLogP of 8.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-hydroxy-dimethoxyphosphanium is sourced from PubChem (CID 71103544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).