5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C40H50N2O6S2 — CID 158310283

IUPAC5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C=C2SC(=O)NC2=O)ccc1OCC(C)C1CCCCC1.Cc1cc(C=C2SC(=O)NC2=O)ccc1OCC(C)C1CCCCC1
InChIInChI=1S/2C20H25NO3S/c2*1-13-10-15(11-18-19(22)21-20(23)25-18)8-9-17(13)24-12-14(2)16-6-4-3-5-7-16/h2*8-11,14,16H,3-7,12H2,1-2H3,(H,21,22,23)
InChIKeyGNPFKWJURUWHIL-UHFFFAOYSA-N
MW718.98 g/mol
LogP9.83
Rot. Bonds10

About 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 158310283) has the molecular formula C40H50N2O6S2 and a molecular weight of 718.98 g/mol. Its IUPAC name is 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID158310283
Molecular FormulaC40H50N2O6S2
Molecular Weight718.98 g/mol
Exact Mass718.31
IUPAC Name5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C=C2SC(=O)NC2=O)ccc1OCC(C)C1CCCCC1.Cc1cc(C=C2SC(=O)NC2=O)ccc1OCC(C)C1CCCCC1
InChIInChI=1S/2C20H25NO3S/c2*1-13-10-15(11-18-19(22)21-20(23)25-18)8-9-17(13)24-12-14(2)16-6-4-3-5-7-16/h2*8-11,14,16H,3-7,12H2,1-2H3,(H,21,22,23)
InChIKeyGNPFKWJURUWHIL-UHFFFAOYSA-N
XLogP9.83
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.98
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609
4-(2-cyclohexylpropoxy)-3-methylbenzaldehyde
CID 87224645
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 159529420
5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173036243
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836959
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate
CID 137405325
5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371
5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 123616506
[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid
CID 159621205
(5Z)-5-[[3-ethoxy-4-[(1-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 24827530

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 158310283) is 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(C=C2SC(=O)NC2=O)ccc1OCC(C)C1CCCCC1.Cc1cc(C=C2SC(=O)NC2=O)ccc1OCC(C)C1CCCCC1.
What is the InChIKey of 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GNPFKWJURUWHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25NO3S/c2*1-13-10-15(11-18-19(22)21-20(23)25-18)8-9-17(13)24-12-14(2)16-6-4-3-5-7-16/h2*8-11,14,16H,3-7,12H2,1-2H3,(H,21,22,23).
What are the key properties of 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 718.98 g/mol, XLogP of 9.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158310283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).