(5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C23H23NO2S2 — CID 126140496

IUPAC(5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Sc3ccccc3)cc2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C23H23NO2S2/c25-22-21(28-23(26)24(22)16-18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)27-19-9-5-2-6-10-19/h2,5-6,9-15,18H,1,3-4,7-8,16H2/b21-15+
InChIKeyNRHKBOXFCHBQJJ-RCCKNPSSSA-N
MW409.58 g/mol
LogP6.45
Rot. Bonds5

About (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126140496) has the molecular formula C23H23NO2S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126140496
Molecular FormulaC23H23NO2S2
Molecular Weight409.58 g/mol
Exact Mass409.12
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Sc3ccccc3)cc2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C23H23NO2S2/c25-22-21(28-23(26)24(22)16-18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)27-19-9-5-2-6-10-19/h2,5-6,9-15,18H,1,3-4,7-8,16H2/b21-15+
InChIKeyNRHKBOXFCHBQJJ-RCCKNPSSSA-N
XLogP6.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(cyclohexylmethyl)-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126144276
(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154797
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126144620
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126152505
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6370938
(5E)-3-(cyclohexylmethyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139684
(5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126152730
(5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140702
(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126138654
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143133
2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126154907

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126140496) is (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Sc3ccccc3)cc2)C(=O)N1CC1CCCCC1.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NRHKBOXFCHBQJJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H23NO2S2/c25-22-21(28-23(26)24(22)16-18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)27-19-9-5-2-6-10-19/h2,5-6,9-15,18H,1,3-4,7-8,16H2/b21-15+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.58 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(cyclohexylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).