(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one

C26H25NO2S2 — CID 135054585

IUPAC(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
SMILESO=C([C@H](Cc1ccccc1)[C@H](O)c1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H25NO2S2/c28-24(21-14-8-3-9-15-21)23(17-20-12-6-2-7-13-20)25(29)27-22(18-31-26(27)30)16-19-10-4-1-5-11-19/h1-15,22-24,28H,16-18H2/t22-,23+,24+/m0/s1
InChIKeyNSHSSESAOJMDEJ-RBZQAINGSA-N
MW447.62 g/mol
LogP5.05
Rot. Bonds7

About (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one

(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one (PubChem CID 135054585) has the molecular formula C26H25NO2S2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
PubChem CID135054585
Molecular FormulaC26H25NO2S2
Molecular Weight447.62 g/mol
Exact Mass447.13
IUPAC Name(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
SMILESO=C([C@H](Cc1ccccc1)[C@H](O)c1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H25NO2S2/c28-24(21-14-8-3-9-15-21)23(17-20-12-6-2-7-13-20)25(29)27-22(18-31-26(27)30)16-19-10-4-1-5-11-19/h1-15,22-24,28H,16-18H2/t22-,23+,24+/m0/s1
InChIKeyNSHSSESAOJMDEJ-RBZQAINGSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
CID 135019859
(E,2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 135054581
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one;propanal
CID 165019357
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154098054
(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154339650
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one
CID 11410741
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
(4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid
CID 91562277
(4S)-3-[(2R,3R)-2-benzyl-3-hydroxy-3-phenylpropanoyl]-4-tert-butyl-1,3-oxazolidin-2-one
CID 10809871

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one?
The IUPAC name of (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one (CID 135054585) is (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one.
What is the SMILES notation for (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one?
The canonical SMILES for (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one is O=C([C@H](Cc1ccccc1)[C@H](O)c1ccccc1)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one?
The InChIKey is NSHSSESAOJMDEJ-RBZQAINGSA-N. The full InChI is InChI=1S/C26H25NO2S2/c28-24(21-14-8-3-9-15-21)23(17-20-12-6-2-7-13-20)25(29)27-22(18-31-26(27)30)16-19-10-4-1-5-11-19/h1-15,22-24,28H,16-18H2/t22-,23+,24+/m0/s1.
What are the key properties of (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one?
(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one has a molecular weight of 447.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one is sourced from PubChem (CID 135054585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).