5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

C22H27BrN2O2S — CID 3985975

IUPAC5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(O)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C22H27BrN2O2S/c23-18-13-15(11-12-19(18)26)14-20-21(27)25(17-9-5-2-6-10-17)22(28-20)24-16-7-3-1-4-8-16/h11-14,16-17,26H,1-10H2/b20-14?,24-22-
InChIKeyGAKLGAHSGFKEKM-VHMNNADRSA-N
MW463.44 g/mol
LogP6.09
Rot. Bonds3

About 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 3985975) has the molecular formula C22H27BrN2O2S and a molecular weight of 463.44 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
PubChem CID3985975
Molecular FormulaC22H27BrN2O2S
Molecular Weight463.44 g/mol
Exact Mass462.10
IUPAC Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(O)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C22H27BrN2O2S/c23-18-13-15(11-12-19(18)26)14-20-21(27)25(17-9-5-2-6-10-17)22(28-20)24-16-7-3-1-4-8-16/h11-14,16-17,26H,1-10H2/b20-14?,24-22-
InChIKeyGAKLGAHSGFKEKM-VHMNNADRSA-N
XLogP6.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3987493
3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3946384
3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3294511
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4017105
3-cyclohexyl-2-cyclohexylimino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3289532
5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3298798
3-cyclohexyl-2-cyclohexylimino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3919531
(5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(4,5-dibromofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6144921
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5201501
(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357362
3-cyclohexyl-2-cyclohexylimino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3354438
5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3849315

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 3985975) is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(O)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1.
What is the InChIKey of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The InChIKey is GAKLGAHSGFKEKM-VHMNNADRSA-N. The full InChI is InChI=1S/C22H27BrN2O2S/c23-18-13-15(11-12-19(18)26)14-20-21(27)25(17-9-5-2-6-10-17)22(28-20)24-16-7-3-1-4-8-16/h11-14,16-17,26H,1-10H2/b20-14?,24-22-.
What are the key properties of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 463.44 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3985975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).