(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

C14H17NO2S2 — CID 101257337

IUPAC(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCc1ccc([C@H](O)[C@@H](C)C(=O)N2CCSC2=S)cc1
InChIInChI=1S/C14H17NO2S2/c1-9-3-5-11(6-4-9)12(16)10(2)13(17)15-7-8-19-14(15)18/h3-6,10,12,16H,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyBEYGUOBBKZDPSQ-ZYHUDNBSSA-N
MW295.43 g/mol
LogP2.52
Rot. Bonds3

About (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 101257337) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
PubChem CID101257337
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCc1ccc([C@H](O)[C@@H](C)C(=O)N2CCSC2=S)cc1
InChIInChI=1S/C14H17NO2S2/c1-9-3-5-11(6-4-9)12(16)10(2)13(17)15-7-8-19-14(15)18/h3-6,10,12,16H,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyBEYGUOBBKZDPSQ-ZYHUDNBSSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.52
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

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(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11255530
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(2R,3R)-3-hydroxy-2-methyl-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
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(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
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(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
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(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (CID 101257337) is (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is Cc1ccc([C@H](O)[C@@H](C)C(=O)N2CCSC2=S)cc1.
What is the InChIKey of (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is BEYGUOBBKZDPSQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-9-3-5-11(6-4-9)12(16)10(2)13(17)15-7-8-19-14(15)18/h3-6,10,12,16H,7-8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 295.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 101257337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).