(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

C17H23NO3S2 — CID 11089520

IUPAC(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H23NO3S2/c1-12(2)15-11-23-17(22)18(15)16(20)8-14(19)10-21-9-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyZTLYLZKGVVNTMV-HUUCEWRRSA-N
MW353.51 g/mol
LogP2.84
Rot. Bonds7

About (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 11089520) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID11089520
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H23NO3S2/c1-12(2)15-11-23-17(22)18(15)16(20)8-14(19)10-21-9-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyZTLYLZKGVVNTMV-HUUCEWRRSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,3R)-3-hydroxy-6-methyl-8-phenyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-6-en-1-one
CID 11675531
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
(3S)-3-hydroxy-4-phenylmethoxybutanehydrazide
CID 54516558
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
CID 25001339
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 13289317
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350
4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid
CID 82897554

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (CID 11089520) is (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is ZTLYLZKGVVNTMV-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-12(2)15-11-23-17(22)18(15)16(20)8-14(19)10-21-9-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 353.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 11089520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).