5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

C24H24BrFN2O3S — CID 3777351

IUPAC5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(C=C2S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C24H24BrFN2O3S/c1-30-20-14-21(31-2)17(25)12-15(20)13-22-23(29)28(16-8-4-3-5-9-16)24(32-22)27-19-11-7-6-10-18(19)26/h6-7,10-14,16H,3-5,8-9H2,1-2H3/b22-13?,27-24-
InChIKeyUXTAGVHTKWWVOK-LDDJVFITSA-N
MW519.44 g/mol
LogP6.54
Rot. Bonds5

About 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3777351) has the molecular formula C24H24BrFN2O3S and a molecular weight of 519.44 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID3777351
Molecular FormulaC24H24BrFN2O3S
Molecular Weight519.44 g/mol
Exact Mass518.07
IUPAC Name5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(C=C2S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C24H24BrFN2O3S/c1-30-20-14-21(31-2)17(25)12-15(20)13-22-23(29)28(16-8-4-3-5-9-16)24(32-22)27-19-11-7-6-10-18(19)26/h6-7,10-14,16H,3-5,8-9H2,1-2H3/b22-13?,27-24-
InChIKeyUXTAGVHTKWWVOK-LDDJVFITSA-N
XLogP6.54
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.54
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-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3982627
(5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 17387106
2-[4-[(Z)-[3-cyclohexyl-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 56697499
(5Z)-3-cyclohexyl-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 96883789
(2E,5Z)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18843061
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485617
3-cyclohexyl-2-cyclohexylimino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3896653
(2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18843066
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3546204
2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 2720922
(2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842501
3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4596884

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 3777351) is 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is COc1cc(OC)c(C=C2S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1Br.
What is the InChIKey of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is UXTAGVHTKWWVOK-LDDJVFITSA-N. The full InChI is InChI=1S/C24H24BrFN2O3S/c1-30-20-14-21(31-2)17(25)12-15(20)13-22-23(29)28(16-8-4-3-5-9-16)24(32-22)27-19-11-7-6-10-18(19)26/h6-7,10-14,16H,3-5,8-9H2,1-2H3/b22-13?,27-24-.
What are the key properties of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 519.44 g/mol, XLogP of 6.54, 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-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3777351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).