ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate

C26H29NO4S2 — CID 90938552

IUPACethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate
SMILESCCOC(=O)C=C[C@@H](O)[C@H](CCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H29NO4S2/c1-2-31-24(29)16-15-23(28)22(14-13-19-9-5-3-6-10-19)25(30)27-21(18-33-26(27)32)17-20-11-7-4-8-12-20/h3-12,15-16,21-23,28H,2,13-14,17-18H2,1H3/t21-,22-,23+/m0/s1
InChIKeyMWIJSFGBSBQXGS-RJGXRXQPSA-N
MW483.66 g/mol
LogP4.19
Rot. Bonds10

About ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate

ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate (PubChem CID 90938552) has the molecular formula C26H29NO4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate
PubChem CID90938552
Molecular FormulaC26H29NO4S2
Molecular Weight483.66 g/mol
Exact Mass483.15
IUPAC Nameethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate
SMILESCCOC(=O)C=C[C@@H](O)[C@H](CCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H29NO4S2/c1-2-31-24(29)16-15-23(28)22(14-13-19-9-5-3-6-10-19)25(30)27-21(18-33-26(27)32)17-20-11-7-4-8-12-20/h3-12,15-16,21-23,28H,2,13-14,17-18H2,1H3/t21-,22-,23+/m0/s1
InChIKeyMWIJSFGBSBQXGS-RJGXRXQPSA-N
XLogP4.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12099265
(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 12099266
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12964957
(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 12964958
(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964960
(E,2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964961
(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964962
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(R)-hydroxy(phenyl)methyl]butan-1-one
CID 101170265
[(2R,3R,6R)-3-benzoyloxy-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
CID 101224545
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-(4-methylphenyl)propan-1-one
CID 134934894
[(E,3S,4S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methyl-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 135024041

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate?
The IUPAC name of ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate (CID 90938552) is ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate.
What is the SMILES notation for ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate?
The canonical SMILES for ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate is CCOC(=O)C=C[C@@H](O)[C@H](CCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate?
The InChIKey is MWIJSFGBSBQXGS-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H29NO4S2/c1-2-31-24(29)16-15-23(28)22(14-13-19-9-5-3-6-10-19)25(30)27-21(18-33-26(27)32)17-20-11-7-4-8-12-20/h3-12,15-16,21-23,28H,2,13-14,17-18H2,1H3/t21-,22-,23+/m0/s1.
What are the key properties of ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate?
ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate has a molecular weight of 483.66 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-hydroxy-7-phenylhept-2-enoate is sourced from PubChem (CID 90938552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).