[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C32H33FNO5PS2 — CID 143299055

IUPAC[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESCC1(S)SC(CCCC(O)c2ccc(F)cc2)C(c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C32H33FNO5PS2/c1-32(41)34(25-6-3-2-4-7-25)31(30(42-32)9-5-8-28(35)22-10-15-24(33)16-11-22)27-19-14-23(20-29(27)36)21-12-17-26(18-13-21)40(37,38)39/h2-4,6-7,10-20,28,30-31,35-36,41H,5,8-9H2,1H3,(H2,37,38,39)
InChIKeyULIPBMCIDRSILB-UHFFFAOYSA-N
MW625.72 g/mol
LogP7.17
Rot. Bonds9

About [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 143299055) has the molecular formula C32H33FNO5PS2 and a molecular weight of 625.72 g/mol. Its IUPAC name is [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
PubChem CID143299055
Molecular FormulaC32H33FNO5PS2
Molecular Weight625.72 g/mol
Exact Mass625.15
IUPAC Name[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESCC1(S)SC(CCCC(O)c2ccc(F)cc2)C(c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C32H33FNO5PS2/c1-32(41)34(25-6-3-2-4-7-25)31(30(42-32)9-5-8-28(35)22-10-15-24(33)16-11-22)27-19-14-23(20-29(27)36)21-12-17-26(18-13-21)40(37,38)39/h2-4,6-7,10-20,28,30-31,35-36,41H,5,8-9H2,1H3,(H2,37,38,39)
InChIKeyULIPBMCIDRSILB-UHFFFAOYSA-N
XLogP7.17
TPSA101.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 57.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The IUPAC name of [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 143299055) is [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is CC1(S)SC(CCCC(O)c2ccc(F)cc2)C(c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccccc1.
What is the InChIKey of [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The InChIKey is ULIPBMCIDRSILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FNO5PS2/c1-32(41)34(25-6-3-2-4-7-25)31(30(42-32)9-5-8-28(35)22-10-15-24(33)16-11-22)27-19-14-23(20-29(27)36)21-12-17-26(18-13-21)40(37,38)39/h2-4,6-7,10-20,28,30-31,35-36,41H,5,8-9H2,1H3,(H2,37,38,39).
What are the key properties of [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 625.72 g/mol, XLogP of 7.17, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-methyl-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 143299055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).