(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H17BrCl2N2O2S — CID 137020424

IUPAC(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1c(Cl)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc1Cl
InChIInChI=1S/C20H17BrCl2N2O2S/c1-4-27-18-14(22)7-12(8-15(18)23)9-16-19(26)25-20(28-16)24-13-5-10(2)17(21)11(3)6-13/h5-9H,4H2,1-3H3,(H,24,25,26)/b16-9-
InChIKeyVZFRGPFBJDWEDU-SXGWCWSVSA-N
MW500.25 g/mol
LogP6.66
Rot. Bonds4

About (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020424) has the molecular formula C20H17BrCl2N2O2S and a molecular weight of 500.25 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137020424
Molecular FormulaC20H17BrCl2N2O2S
Molecular Weight500.25 g/mol
Exact Mass497.96
IUPAC Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1c(Cl)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc1Cl
InChIInChI=1S/C20H17BrCl2N2O2S/c1-4-27-18-14(22)7-12(8-15(18)23)9-16-19(26)25-20(28-16)24-13-5-10(2)17(21)11(3)6-13/h5-9H,4H2,1-3H3,(H,24,25,26)/b16-9-
InChIKeyVZFRGPFBJDWEDU-SXGWCWSVSA-N
XLogP6.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.25
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063955
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020875
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021398
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034544
2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetonitrile
CID 137021437
ethyl 2-[2-bromo-4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137021293
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021207
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044258
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
2-[2,6-dichloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137139067
ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137139292
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080062

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137020424) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc1Cl.
What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VZFRGPFBJDWEDU-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H17BrCl2N2O2S/c1-4-27-18-14(22)7-12(8-15(18)23)9-16-19(26)25-20(28-16)24-13-5-10(2)17(21)11(3)6-13/h5-9H,4H2,1-3H3,(H,24,25,26)/b16-9-.
What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 500.25 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).