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

C18H20BrNO4S — CID 126137588

IUPAC(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1O
InChIInChI=1S/C18H20BrNO4S/c1-24-15-7-12(13(19)9-14(15)21)8-16-17(22)20(18(23)25-16)10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b16-8+
InChIKeyNEEAHVMPYPHZAB-LZYBPNLTSA-N
MW426.33 g/mol
LogP4.78
Rot. Bonds4

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

(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126137588) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126137588
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Name(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1O
InChIInChI=1S/C18H20BrNO4S/c1-24-15-7-12(13(19)9-14(15)21)8-16-17(22)20(18(23)25-16)10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b16-8+
InChIKeyNEEAHVMPYPHZAB-LZYBPNLTSA-N
XLogP4.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126154609
methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7279364
(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126132786
2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126138515
(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131597
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126132682
(5E)-3-(cyclohexylmethyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126135295
(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154719
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2904531
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027543
(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131647

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 126137588) is (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1O.
What is the InChIKey of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is NEEAHVMPYPHZAB-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-24-15-7-12(13(19)9-14(15)21)8-16-17(22)20(18(23)25-16)10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b16-8+.
What are the key properties of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 426.33 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126137588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).