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

C22H23BrN2O3S — CID 135832998

IUPAC(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc1OCC
InChIInChI=1S/C22H23BrN2O3S/c1-4-10-28-20-16(23)11-15(12-18(20)27-5-2)13-19-21(26)25-22(29-19)24-17-9-7-6-8-14(17)3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25,26)/b19-13-
InChIKeyOZZOEVAEIHQAHX-UYRXBGFRSA-N
MW475.41 g/mol
LogP5.84
Rot. Bonds7

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

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135832998) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135832998
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Name(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc1OCC
InChIInChI=1S/C22H23BrN2O3S/c1-4-10-28-20-16(23)11-15(12-18(20)27-5-2)13-19-21(26)25-22(29-19)24-17-9-7-6-8-14(17)3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25,26)/b19-13-
InChIKeyOZZOEVAEIHQAHX-UYRXBGFRSA-N
XLogP5.84
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.84
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

(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135642564
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185
(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-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139469
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136538
[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 137062773
ethyl 2-[2-bromo-4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 137162595
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162471
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137077215
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137076455
5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3451275

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135832998) is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is CCCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc1OCC.
What is the InChIKey of (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is OZZOEVAEIHQAHX-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-4-10-28-20-16(23)11-15(12-18(20)27-5-2)13-19-21(26)25-22(29-19)24-17-9-7-6-8-14(17)3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25,26)/b19-13-.
What are the key properties of (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 475.41 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135832998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).