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

C17H23NO3S2 — CID 14772613

IUPAC(4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one
SMILESCC(C)[C@H]1CSC(=O)N1C(=O)[C@@H](CSc1ccccc1)[C@@H](C)O
InChIInChI=1S/C17H23NO3S2/c1-11(2)15-10-23-17(21)18(15)16(20)14(12(3)19)9-22-13-7-5-4-6-8-13/h4-8,11-12,14-15,19H,9-10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyJCKBSYDYHNIHNC-VHDGCEQUSA-N
MW353.51 g/mol
LogP3.50
Rot. Bonds6

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

(4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one (PubChem CID 14772613) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one
PubChem CID14772613
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one
SMILESCC(C)[C@H]1CSC(=O)N1C(=O)[C@@H](CSc1ccccc1)[C@@H](C)O
InChIInChI=1S/C17H23NO3S2/c1-11(2)15-10-23-17(21)18(15)16(20)14(12(3)19)9-22-13-7-5-4-6-8-13/h4-8,11-12,14-15,19H,9-10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyJCKBSYDYHNIHNC-VHDGCEQUSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
CID 102028171
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002
3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 67883241
phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
CID 101440660
cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 100941161
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681574
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933647

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one (CID 14772613) is (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one is CC(C)[C@H]1CSC(=O)N1C(=O)[C@@H](CSc1ccccc1)[C@@H](C)O.
What is the InChIKey of (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one?
The InChIKey is JCKBSYDYHNIHNC-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-11(2)15-10-23-17(21)18(15)16(20)14(12(3)19)9-22-13-7-5-4-6-8-13/h4-8,11-12,14-15,19H,9-10H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one?
(4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one has a molecular weight of 353.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-3-hydroxy-2-(phenylsulfanylmethyl)butanoyl]-4-propan-2-yl-1,3-thiazolidin-2-one is sourced from PubChem (CID 14772613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).