(E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one

C20H27NO3S2 — CID 50901628

IUPAC(E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one
SMILESCO[C@@H](/C=C/c1ccccc1)C[C@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C20H27NO3S2/c1-14(2)18-13-26-20(25)21(18)19(23)12-16(22)11-17(24-3)10-9-15-7-5-4-6-8-15/h4-10,14,16-18,22H,11-13H2,1-3H3/b10-9+/t16-,17-,18+/m0/s1
InChIKeyYVZJOQAXFJZRPT-XFNOUBAJSA-N
MW393.57 g/mol
LogP3.74
Rot. Bonds8

About (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one

(E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one (PubChem CID 50901628) has the molecular formula C20H27NO3S2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one.

Molecular Properties

Compound Name(E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one
PubChem CID50901628
Molecular FormulaC20H27NO3S2
Molecular Weight393.57 g/mol
Exact Mass393.14
IUPAC Name(E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one
SMILESCO[C@@H](/C=C/c1ccccc1)C[C@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C20H27NO3S2/c1-14(2)18-13-26-20(25)21(18)19(23)12-16(22)11-17(24-3)10-9-15-7-5-4-6-8-15/h4-10,14,16-18,22H,11-13H2,1-3H3/b10-9+/t16-,17-,18+/m0/s1
InChIKeyYVZJOQAXFJZRPT-XFNOUBAJSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one 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

(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
(R)-3-[(2R,3S)-3-Hydroxy-2-methyl-1-oxopentyl]-4-benzyl-1,3-thiazolidine-2-thione
CID 9543576
(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
(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-methylpent-4-en-1-one
CID 11544297
(E,3R)-3-hydroxy-6-methyl-8-phenyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-6-en-1-one
CID 11675531
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one?
The IUPAC name of (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one (CID 50901628) is (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one.
What is the SMILES notation for (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one?
The canonical SMILES for (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one is CO[C@@H](/C=C/c1ccccc1)C[C@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one?
The InChIKey is YVZJOQAXFJZRPT-XFNOUBAJSA-N. The full InChI is InChI=1S/C20H27NO3S2/c1-14(2)18-13-26-20(25)21(18)19(23)12-16(22)11-17(24-3)10-9-15-7-5-4-6-8-15/h4-10,14,16-18,22H,11-13H2,1-3H3/b10-9+/t16-,17-,18+/m0/s1.
What are the key properties of (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one?
(E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one has a molecular weight of 393.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-3-hydroxy-5-methoxy-7-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-6-en-1-one is sourced from PubChem (CID 50901628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).