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

C13H14ClNO2S2 — CID 11255530

IUPAC(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCSC1=S)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2S2/c1-8(12(17)15-6-7-19-13(15)18)11(16)9-2-4-10(14)5-3-9/h2-5,8,11,16H,6-7H2,1H3/t8-,11-/m1/s1
InChIKeyQVTQFABIOSFUFF-LDYMZIIASA-N
MW315.85 g/mol
LogP2.87
Rot. Bonds3

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

(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 11255530) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
PubChem CID11255530
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Name(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCSC1=S)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2S2/c1-8(12(17)15-6-7-19-13(15)18)11(16)9-2-4-10(14)5-3-9/h2-5,8,11,16H,6-7H2,1H3/t8-,11-/m1/s1
InChIKeyQVTQFABIOSFUFF-LDYMZIIASA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 52.87
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)-3-(4-chlorophenyl)-3-hydroxy-N,N,2-trimethylpropanamide
CID 11021056
(2R,3R)-3-hydroxy-2-methyl-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11277505
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12099265
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12964957
(3S)-3-hydroxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 13049289
(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101133843
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(R)-hydroxy(phenyl)methyl]butan-1-one
CID 101170265
(2R,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 101257337
(2R,3R)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101750834
(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]butan-1-one
CID 135053944
(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 135054074
(2R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentan-1-one
CID 135054586

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (CID 11255530) is (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is C[C@@H](C(=O)N1CCSC1=S)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is QVTQFABIOSFUFF-LDYMZIIASA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c1-8(12(17)15-6-7-19-13(15)18)11(16)9-2-4-10(14)5-3-9/h2-5,8,11,16H,6-7H2,1H3/t8-,11-/m1/s1.
What are the key properties of (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 315.85 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 11255530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).