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

C19H25NO3S2 — CID 51357889

IUPAC(2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
SMILESC=C[C@H](O)[C@@H](COCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C19H25NO3S2/c1-4-17(21)15(11-23-10-14-8-6-5-7-9-14)18(22)20-16(13(2)3)12-25-19(20)24/h4-9,13,15-17,21H,1,10-12H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyLKKPWPGPHBZVAE-ZACQAIPSSA-N
MW379.55 g/mol
LogP3.25
Rot. Bonds8

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

(2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one (PubChem CID 51357889) has the molecular formula C19H25NO3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
PubChem CID51357889
Molecular FormulaC19H25NO3S2
Molecular Weight379.55 g/mol
Exact Mass379.13
IUPAC Name(2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
SMILESC=C[C@H](O)[C@@H](COCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C19H25NO3S2/c1-4-17(21)15(11-23-10-14-8-6-5-7-9-14)18(22)20-16(13(2)3)12-25-19(20)24/h4-9,13,15-17,21H,1,10-12H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyLKKPWPGPHBZVAE-ZACQAIPSSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-3-hydroxy-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
CID 11056787
(2R,3S)-3-methoxy-2-methyl-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11256220
(2R,3R)-3-hydroxy-2-methyl-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11277505
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
CID 11393521
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-(4-methylphenyl)propan-1-one
CID 11463293
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpent-4-en-1-one
CID 11544297
(2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpent-4-en-1-one
CID 12003278
(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(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
(E,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one
CID 24180032

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one?
The IUPAC name of (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one (CID 51357889) is (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one?
The canonical SMILES for (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one is C=C[C@H](O)[C@@H](COCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one?
The InChIKey is LKKPWPGPHBZVAE-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H25NO3S2/c1-4-17(21)15(11-23-10-14-8-6-5-7-9-14)18(22)20-16(13(2)3)12-25-19(20)24/h4-9,13,15-17,21H,1,10-12H2,2-3H3/t15-,16-,17+/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one?
(2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one has a molecular weight of 379.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one is sourced from PubChem (CID 51357889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).