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

C31H40N2O4S4 — CID 165019357

IUPAC1-[(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
SMILESCC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.CCC=O.CC[C@@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO2S2.C12H13NOS2.C3H6O/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12;1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10;1-2-3-4/h4-8,11,13-14,18H,3,9-10H2,1-2H3;2-6,11H,7-8H2,1H3;3H,2H2,1H3/t11-,13-,14+;11-;/m00./s1
InChIKeyKXSMEIMKMDJRJB-LOEXWXSSSA-N
MW632.94 g/mol
LogP5.94
Rot. Bonds8

About 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

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 (PubChem CID 165019357) has the molecular formula C31H40N2O4S4 and a molecular weight of 632.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID165019357
Molecular FormulaC31H40N2O4S4
Molecular Weight632.94 g/mol
Exact Mass632.19
IUPAC Name1-[(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
SMILESCC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.CCC=O.CC[C@@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO2S2.C12H13NOS2.C3H6O/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12;1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10;1-2-3-4/h4-8,11,13-14,18H,3,9-10H2,1-2H3;2-6,11H,7-8H2,1H3;3H,2H2,1H3/t11-,13-,14+;11-;/m00./s1
InChIKeyKXSMEIMKMDJRJB-LOEXWXSSSA-N
XLogP5.94
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.94
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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,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
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
CID 135019859
(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
CID 135054585
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516
(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
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
CID 25001339
(2R,4S,5R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethylheptane-1,3-dione
CID 10991632

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.CCC=O.CC[C@@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KXSMEIMKMDJRJB-LOEXWXSSSA-N. The full InChI is InChI=1S/C16H21NO2S2.C12H13NOS2.C3H6O/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12;1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10;1-2-3-4/h4-8,11,13-14,18H,3,9-10H2,1-2H3;2-6,11H,7-8H2,1H3;3H,2H2,1H3/t11-,13-,14+;11-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 632.94 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165019357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).