(2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

C36H34FNO7S2 — CID 143299037

About (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

(2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one (PubChem CID 143299037) has the molecular formula C36H34FNO7S2 and a molecular weight of 675.80 g/mol. Its IUPAC name is (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one.

Molecular Properties

• Compound Name: (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
• PubChem CID: 143299037
• Molecular Formula: C36H34FNO7S2
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.18
• IUPAC Name: (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
• SMILES: O=C1[C@@H](O)[C@H](c2ccc(-c3ccc([C@@H]4[C@H](CC[C@H](O)c5ccc(F)cc5)SC(=S)N4c4ccccc4)c(O)c3)cc2)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C36H34FNO7S2/c37-24-13-10-21(11-14-24)27(40)16-17-30-31(38(36(46)47-30)25-4-2-1-3-5-25)26-15-12-23(18-28(26)41)20-6-8-22(9-7-20)35-34(44)33(43)32(42)29(19-39)45-35/h1-15,18,27,29-32,34-35,39-42,44H,16-17,19H2/t27-,29+,30-,31+,32+,34+,35-/m0/s1
• InChIKey: DFKNRLMWQOAARK-XBPAGHFRSA-N
• XLogP: 5.38
• TPSA: 130.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?

The IUPAC name of (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one (CID 143299037) is (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one.

What is the SMILES notation for (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?

The canonical SMILES for (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one is O=C1[C@@H](O)[C@H](c2ccc(-c3ccc([C@@H]4[C@H](CC[C@H](O)c5ccc(F)cc5)SC(=S)N4c4ccccc4)c(O)c3)cc2)O[C@H](CO)[C@H]1O.

What is the InChIKey of (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?

The InChIKey is DFKNRLMWQOAARK-XBPAGHFRSA-N. The full InChI is InChI=1S/C36H34FNO7S2/c37-24-13-10-21(11-14-24)27(40)16-17-30-31(38(36(46)47-30)25-4-2-1-3-5-25)26-15-12-23(18-28(26)41)20-6-8-22(9-7-20)35-34(44)33(43)32(42)29(19-39)45-35/h1-15,18,27,29-32,34-35,39-42,44H,16-17,19H2/t27-,29+,30-,31+,32+,34+,35-/m0/s1.

What are the key properties of (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?

(2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one has a molecular weight of 675.80 g/mol, XLogP of 5.38, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R,6R)-2-[4-[4-[(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 143299037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).