[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate

C21H27NO4S2 — CID 25001339

IUPAC[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H27NO4S2/c1-15(10-11-26-16(2)23)8-9-19(24)13-20(25)22-18(14-28-21(22)27)12-17-6-4-3-5-7-17/h3-7,10,18-19,24H,8-9,11-14H2,1-2H3/b15-10-/t18-,19-/m0/s1
InChIKeyBGQPXYANAGZMAI-WMVUTUSMSA-N
MW421.58 g/mol
LogP3.50
Rot. Bonds9

About [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate

[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate (PubChem CID 25001339) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
PubChem CID25001339
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H27NO4S2/c1-15(10-11-26-16(2)23)8-9-19(24)13-20(25)22-18(14-28-21(22)27)12-17-6-4-3-5-7-17/h3-7,10,18-19,24H,8-9,11-14H2,1-2H3/b15-10-/t18-,19-/m0/s1
InChIKeyBGQPXYANAGZMAI-WMVUTUSMSA-N
XLogP3.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
(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
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
(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
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806
(E,2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 135054581
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
CID 123817498
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one;propanal
CID 165019357
(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
CID 135054585
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520

Frequently Asked Questions

What is the IUPAC name of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate?
The IUPAC name of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate (CID 25001339) is [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate.
What is the SMILES notation for [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate?
The canonical SMILES for [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate is CC(=O)OC/C=C(/C)CC[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate?
The InChIKey is BGQPXYANAGZMAI-WMVUTUSMSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-15(10-11-26-16(2)23)8-9-19(24)13-20(25)22-18(14-28-21(22)27)12-17-6-4-3-5-7-17/h3-7,10,18-19,24H,8-9,11-14H2,1-2H3/b15-10-/t18-,19-/m0/s1.
What are the key properties of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate?
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate has a molecular weight of 421.58 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate is sourced from PubChem (CID 25001339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).