(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H25NO3S — CID 87348790

IUPAC(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(C(C)C3CCCCC3)C2=O)cc(C)c1O
InChIInChI=1S/C20H25NO3S/c1-12-9-15(10-13(2)18(12)22)11-17-19(23)21(20(24)25-17)14(3)16-7-5-4-6-8-16/h9-11,14,16,22H,4-8H2,1-3H3/b17-11-
InChIKeyMBQDNLLCKCRUQJ-BOPFTXTBSA-N
MW359.49 g/mol
LogP5.01
Rot. Bonds3

About (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87348790) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87348790
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(C(C)C3CCCCC3)C2=O)cc(C)c1O
InChIInChI=1S/C20H25NO3S/c1-12-9-15(10-13(2)18(12)22)11-17-19(23)21(20(24)25-17)14(3)16-7-5-4-6-8-16/h9-11,14,16,22H,4-8H2,1-3H3/b17-11-
InChIKeyMBQDNLLCKCRUQJ-BOPFTXTBSA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87274849
3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3294511
N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 173061880
(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 58223588
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40989439
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126142161
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139143
(5Z)-3-butan-2-yl-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50854525
(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154797
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40853295
ethyl 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509623

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 87348790) is (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(C(C)C3CCCCC3)C2=O)cc(C)c1O.
What is the InChIKey of (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MBQDNLLCKCRUQJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-12-9-15(10-13(2)18(12)22)11-17-19(23)21(20(24)25-17)14(3)16-7-5-4-6-8-16/h9-11,14,16,22H,4-8H2,1-3H3/b17-11-.
What are the key properties of (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 359.49 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87348790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).