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

C20H25NO2S — CID 126154797

IUPAC(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H25NO2S/c1-14(2)17-10-8-15(9-11-17)12-18-19(22)21(20(23)24-18)13-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3/b18-12+
InChIKeyZOFVMDHOWCFAFZ-LDADJPATSA-N
MW343.49 g/mol
LogP5.43
Rot. Bonds4

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

(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126154797) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126154797
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H25NO2S/c1-14(2)17-10-8-15(9-11-17)12-18-19(22)21(20(23)24-18)13-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3/b18-12+
InChIKeyZOFVMDHOWCFAFZ-LDADJPATSA-N
XLogP5.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126140496
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126134426
(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
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137299
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126138356
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126132171
(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137646
2-[2,4-dioxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4900383
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201159

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126154797) is (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)c1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZOFVMDHOWCFAFZ-LDADJPATSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-14(2)17-10-8-15(9-11-17)12-18-19(22)21(20(23)24-18)13-16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3/b18-12+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 343.49 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126154797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).