5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one

C23H23BrN2O3S — CID 3982627

IUPAC5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)cc1Br
InChIInChI=1S/C23H23BrN2O3S/c1-28-19-14-20(29-2)18(24)12-15(19)13-21-22(27)26(17-10-6-7-11-17)23(30-21)25-16-8-4-3-5-9-16/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3/b21-13?,25-23-
InChIKeyZHZCZUBIMJAPIJ-GZNAEEKOSA-N
MW487.42 g/mol
LogP6.01
Rot. Bonds5

About 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3982627) has the molecular formula C23H23BrN2O3S and a molecular weight of 487.42 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID3982627
Molecular FormulaC23H23BrN2O3S
Molecular Weight487.42 g/mol
Exact Mass486.06
IUPAC Name5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)cc1Br
InChIInChI=1S/C23H23BrN2O3S/c1-28-19-14-20(29-2)18(24)12-15(19)13-21-22(27)26(17-10-6-7-11-17)23(30-21)25-16-8-4-3-5-9-16/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3/b21-13?,25-23-
InChIKeyZHZCZUBIMJAPIJ-GZNAEEKOSA-N
XLogP6.01
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 3777351
(5Z)-3-cyclohexyl-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 96883789
5-[(2-chlorophenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3742421
3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4596884
2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 2720922
4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126149067
(5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 17387106
(5Z)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6253250
(5E)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290095
(2E,5Z)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18843061
3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846596
(2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18843066

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one (CID 3982627) is 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(OC)c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)cc1Br.
What is the InChIKey of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is ZHZCZUBIMJAPIJ-GZNAEEKOSA-N. The full InChI is InChI=1S/C23H23BrN2O3S/c1-28-19-14-20(29-2)18(24)12-15(19)13-21-22(27)26(17-10-6-7-11-17)23(30-21)25-16-8-4-3-5-9-16/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3/b21-13?,25-23-.
What are the key properties of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one?
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 487.42 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3982627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).