(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

C21H29NO2S2 — CID 11675531

IUPAC(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
SMILESC/C(=C\Cc1ccccc1)CC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C
InChIInChI=1S/C21H29NO2S2/c1-15(2)19-14-26-21(25)22(19)20(24)13-18(23)12-10-16(3)9-11-17-7-5-4-6-8-17/h4-9,15,18-19,23H,10-14H2,1-3H3/b16-9+/t18-,19+/m1/s1
InChIKeyZBNCIGMHAVQIKS-CDMDHGLLSA-N
MW391.60 g/mol
LogP4.59
Rot. Bonds8

About (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

(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 (PubChem CID 11675531) has the molecular formula C21H29NO2S2 and a molecular weight of 391.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11675531
Molecular FormulaC21H29NO2S2
Molecular Weight391.60 g/mol
Exact Mass391.16
IUPAC Name(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
SMILESC/C(=C\Cc1ccccc1)CC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C
InChIInChI=1S/C21H29NO2S2/c1-15(2)19-14-26-21(25)22(19)20(24)13-18(23)12-10-16(3)9-11-17-7-5-4-6-8-17/h4-9,15,18-19,23H,10-14H2,1-3H3/b16-9+/t18-,19+/m1/s1
InChIKeyZBNCIGMHAVQIKS-CDMDHGLLSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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

(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
CID 25001339
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154098054
(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154339650
(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione
CID 11858486
(3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one
CID 58712847
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101201395
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
CID 123817498

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\Cc1ccccc1)CC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C.
What is the InChIKey of (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?
The InChIKey is ZBNCIGMHAVQIKS-CDMDHGLLSA-N. The full InChI is InChI=1S/C21H29NO2S2/c1-15(2)19-14-26-21(25)22(19)20(24)13-18(23)12-10-16(3)9-11-17-7-5-4-6-8-17/h4-9,15,18-19,23H,10-14H2,1-3H3/b16-9+/t18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11675531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).