(4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione

C30H26FNO3S2 — CID 89278196

IUPAC(4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@H](CCC(O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C30H26FNO3S2/c31-22-10-6-21(7-11-22)26(34)16-17-28-29(25-15-14-24(33)18-27(25)35)32(30(36)37-28)23-12-8-20(9-13-23)19-4-2-1-3-5-19/h1-15,18,26,28-29,33-35H,16-17H2/t26?,28-,29+/m0/s1
InChIKeyQALZSTYDVXUCHV-GXRAEGJDSA-N
MW531.67 g/mol
LogP7.37
Rot. Bonds7

About (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione

(4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (PubChem CID 89278196) has the molecular formula C30H26FNO3S2 and a molecular weight of 531.67 g/mol. Its IUPAC name is (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
PubChem CID89278196
Molecular FormulaC30H26FNO3S2
Molecular Weight531.67 g/mol
Exact Mass531.13
IUPAC Name(4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@H](CCC(O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C30H26FNO3S2/c31-22-10-6-21(7-11-22)26(34)16-17-28-29(25-15-14-24(33)18-27(25)35)32(30(36)37-28)23-12-8-20(9-13-23)19-4-2-1-3-5-19/h1-15,18,26,28-29,33-35H,16-17H2/t26?,28-,29+/m0/s1
InChIKeyQALZSTYDVXUCHV-GXRAEGJDSA-N
XLogP7.37
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The IUPAC name of (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (CID 89278196) is (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is Oc1ccc([C@@H]2[C@H](CCC(O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The InChIKey is QALZSTYDVXUCHV-GXRAEGJDSA-N. The full InChI is InChI=1S/C30H26FNO3S2/c31-22-10-6-21(7-11-22)26(34)16-17-28-29(25-15-14-24(33)18-27(25)35)32(30(36)37-28)23-12-8-20(9-13-23)19-4-2-1-3-5-19/h1-15,18,26,28-29,33-35H,16-17H2/t26?,28-,29+/m0/s1.
What are the key properties of (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
(4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione has a molecular weight of 531.67 g/mol, XLogP of 7.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 89278196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).