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

C27H24Br2N2O3S — CID 137044258

IUPAC(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C27H24Br2N2O3S/c1-4-33-22-13-19(12-21(28)25(22)34-15-18-8-6-5-7-9-18)14-23-26(32)31-27(35-23)30-20-10-16(2)24(29)17(3)11-20/h5-14H,4,15H2,1-3H3,(H,30,31,32)/b23-14-
InChIKeyRCFAIWLHPHOCNF-UCQKPKSFSA-N
MW616.38 g/mol
LogP7.70
Rot. Bonds7

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137044258) has the molecular formula C27H24Br2N2O3S and a molecular weight of 616.38 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137044258
Molecular FormulaC27H24Br2N2O3S
Molecular Weight616.38 g/mol
Exact Mass613.99
IUPAC Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C27H24Br2N2O3S/c1-4-33-22-13-19(12-21(28)25(22)34-15-18-8-6-5-7-9-18)14-23-26(32)31-27(35-23)30-20-10-16(2)24(29)17(3)11-20/h5-14H,4,15H2,1-3H3,(H,30,31,32)/b23-14-
InChIKeyRCFAIWLHPHOCNF-UCQKPKSFSA-N
XLogP7.70
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.38
LogP ≤ 57.70
H-Bond Donors ≤ 51
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

(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062899
(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051030
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5Z)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074152
5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135449372
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135836301
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201231
(5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137070857
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135832998
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089480
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162471
(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137166771

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137044258) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RCFAIWLHPHOCNF-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H24Br2N2O3S/c1-4-33-22-13-19(12-21(28)25(22)34-15-18-8-6-5-7-9-18)14-23-26(32)31-27(35-23)30-20-10-16(2)24(29)17(3)11-20/h5-14H,4,15H2,1-3H3,(H,30,31,32)/b23-14-.
What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 616.38 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).