2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H16BrClN2O3S — CID 135482505

IUPAC2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(Br)cc3)NC2=O)cc1OC
InChIInChI=1S/C20H16BrClN2O3S/c1-3-8-27-18-15(22)9-12(10-16(18)26-2)11-17-19(25)24-20(28-17)23-14-6-4-13(21)5-7-14/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)
InChIKeyBOVPHZTYEGYRRD-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.57
Rot. Bonds6

About 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135482505) has the molecular formula C20H16BrClN2O3S and a molecular weight of 479.78 g/mol. Its IUPAC name is 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135482505
Molecular FormulaC20H16BrClN2O3S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC Name2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(Br)cc3)NC2=O)cc1OC
InChIInChI=1S/C20H16BrClN2O3S/c1-3-8-27-18-15(22)9-12(10-16(18)26-2)11-17-19(25)24-20(28-17)23-14-6-4-13(21)5-7-14/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)
InChIKeyBOVPHZTYEGYRRD-UHFFFAOYSA-N
XLogP5.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-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

(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074824
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074297
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135708591
2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063955
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135641442
(5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070852
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080807
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074100
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074776
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135482505) is 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(Br)cc3)NC2=O)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BOVPHZTYEGYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O3S/c1-3-8-27-18-15(22)9-12(10-16(18)26-2)11-17-19(25)24-20(28-17)23-14-6-4-13(21)5-7-14/h3-7,9-11H,1,8H2,2H3,(H,23,24,25).
What are the key properties of 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 479.78 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135482505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).