5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

C24H17BrN2O3S — CID 135514816

IUPAC5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Br)cc(C=C2S/C(=N\c3cccc4ccccc34)NC2=O)cc1OC
InChIInChI=1S/C24H17BrN2O3S/c1-3-11-30-22-18(25)12-15(13-20(22)29-2)14-21-23(28)27-24(31-21)26-19-10-6-8-16-7-4-5-9-17(16)19/h1,4-10,12-14H,11H2,2H3,(H,26,27,28)
InChIKeyICJVWVFPFBIZKL-UHFFFAOYSA-N
MW493.38 g/mol
LogP5.51
Rot. Bonds5

About 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (PubChem CID 135514816) has the molecular formula C24H17BrN2O3S and a molecular weight of 493.38 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
PubChem CID135514816
Molecular FormulaC24H17BrN2O3S
Molecular Weight493.38 g/mol
Exact Mass492.01
IUPAC Name5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Br)cc(C=C2S/C(=N\c3cccc4ccccc34)NC2=O)cc1OC
InChIInChI=1S/C24H17BrN2O3S/c1-3-11-30-22-18(25)12-15(13-20(22)29-2)14-21-23(28)27-24(31-21)26-19-10-6-8-16-7-4-5-9-17(16)19/h1,4-10,12-14H,11H2,2H3,(H,26,27,28)
InChIKeyICJVWVFPFBIZKL-UHFFFAOYSA-N
XLogP5.51
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135781826
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135418610
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135642564
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135486855
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137140428
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080860
(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137050991
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063320
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 137035764
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131180

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (CID 135514816) is 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is C#CCOc1c(Br)cc(C=C2S/C(=N\c3cccc4ccccc34)NC2=O)cc1OC.
What is the InChIKey of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
The InChIKey is ICJVWVFPFBIZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O3S/c1-3-11-30-22-18(25)12-15(13-20(22)29-2)14-21-23(28)27-24(31-21)26-19-10-6-8-16-7-4-5-9-17(16)19/h1,4-10,12-14H,11H2,2H3,(H,26,27,28).
What are the key properties of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one has a molecular weight of 493.38 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135514816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).