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

C15H19NO2S2 — CID 166448438

IUPAC(3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)c1ccccc1
InChIInChI=1S/C15H19NO2S2/c1-10(2)12-9-20-15(19)16(12)14(18)8-13(17)11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyCSDWKWATQDECDU-CHWSQXEVSA-N
MW309.46 g/mol
LogP2.99
Rot. Bonds4

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

(3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 166448438) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID166448438
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Name(3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
SMILESCC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)c1ccccc1
InChIInChI=1S/C15H19NO2S2/c1-10(2)12-9-20-15(19)16(12)14(18)8-13(17)11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyCSDWKWATQDECDU-CHWSQXEVSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.99
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,3R)-N,N-diethyl-3-hydroxy-2-methyl-3-phenylpropanamide
CID 10014307
(R)-1-((S)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxyhexan-1-one
CID 24949832
(S)-1-((S)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxyhexan-1-one
CID 24949833
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one
CID 25187603
(3R)-N,N-diethyl-3-hydroxy-3-phenylpropanamide
CID 122378996
(5R)-1-(2-butylsulfanylethyl)-5-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]pyrrolidin-2-one
CID 57893959
2-Amino-3-(4-fluorophenyl)-3-hydroxy-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 57955441
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 57955456
(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
CID 68739967
(5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
CID 68739968
3-(4-Fluorophenyl)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70954403
(5R)-5-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
CID 145788151

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (CID 166448438) is (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)c1ccccc1.
What is the InChIKey of (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is CSDWKWATQDECDU-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-10(2)12-9-20-15(19)16(12)14(18)8-13(17)11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?
(3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 309.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 166448438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).