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

C17H17BrClNO3S — CID 126132682

IUPAC(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1CC1CCCCC1
InChIInChI=1S/C17H17BrClNO3S/c18-13-8-12(19)6-11(15(13)21)7-14-16(22)20(17(23)24-14)9-10-4-2-1-3-5-10/h6-8,10,21H,1-5,9H2/b14-7+
InChIKeyFNXAAXUUYGBYIO-VGOFMYFVSA-N
MW430.75 g/mol
LogP5.42
Rot. Bonds3

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

(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126132682) has the molecular formula C17H17BrClNO3S and a molecular weight of 430.75 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126132682
Molecular FormulaC17H17BrClNO3S
Molecular Weight430.75 g/mol
Exact Mass428.98
IUPAC Name(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1CC1CCCCC1
InChIInChI=1S/C17H17BrClNO3S/c18-13-8-12(19)6-11(15(13)21)7-14-16(22)20(17(23)24-14)9-10-4-2-1-3-5-10/h6-8,10,21H,1-5,9H2/b14-7+
InChIKeyFNXAAXUUYGBYIO-VGOFMYFVSA-N
XLogP5.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137588
(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131597
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143133
2-[(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126238322
(5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126382497
(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126154609
(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131647
(5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126129312
(5E)-3-(cyclohexylmethyl)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143304
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126144620
(5E)-3-(cyclohexylmethyl)-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126144276
(5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126152754

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 126132682) is (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1CC1CCCCC1.
What is the InChIKey of (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is FNXAAXUUYGBYIO-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H17BrClNO3S/c18-13-8-12(19)6-11(15(13)21)7-14-16(22)20(17(23)24-14)9-10-4-2-1-3-5-10/h6-8,10,21H,1-5,9H2/b14-7+.
What are the key properties of (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 430.75 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126132682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).