[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C36H31FNO6PS — CID 71103549

IUPAC[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=C1S[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H31FNO6PS/c37-28-13-6-26(7-14-28)32(39)20-21-34-35(31-19-12-27(22-33(31)40)25-10-17-30(18-11-25)45(42,43)44)38(36(41)46-34)29-15-8-24(9-16-29)23-4-2-1-3-5-23/h1-19,22,32,34-35,39-40H,20-21H2,(H2,42,43,44)/t32-,34+,35+/m0/s1
InChIKeyNKDKCQDZMJMBBI-RRKBCBNCSA-N
MW655.68 g/mol
LogP7.97
Rot. Bonds9

About [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 71103549) has the molecular formula C36H31FNO6PS and a molecular weight of 655.68 g/mol. Its IUPAC name is [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
PubChem CID71103549
Molecular FormulaC36H31FNO6PS
Molecular Weight655.68 g/mol
Exact Mass655.16
IUPAC Name[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=C1S[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H31FNO6PS/c37-28-13-6-26(7-14-28)32(39)20-21-34-35(31-19-12-27(22-33(31)40)25-10-17-30(18-11-25)45(42,43)44)38(36(41)46-34)29-15-8-24(9-16-29)23-4-2-1-3-5-23/h1-19,22,32,34-35,39-40H,20-21H2,(H2,42,43,44)/t32-,34+,35+/m0/s1
InChIKeyNKDKCQDZMJMBBI-RRKBCBNCSA-N
XLogP7.97
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The IUPAC name of [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 71103549) is [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=C1S[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The InChIKey is NKDKCQDZMJMBBI-RRKBCBNCSA-N. The full InChI is InChI=1S/C36H31FNO6PS/c37-28-13-6-26(7-14-28)32(39)20-21-34-35(31-19-12-27(22-33(31)40)25-10-17-30(18-11-25)45(42,43)44)38(36(41)46-34)29-15-8-24(9-16-29)23-4-2-1-3-5-23/h1-19,22,32,34-35,39-40H,20-21H2,(H2,42,43,44)/t32-,34+,35+/m0/s1.
What are the key properties of [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 655.68 g/mol, XLogP of 7.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 71103549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).