(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C21H21BrN2O4S — CID 1233058

IUPAC(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C21H21BrN2O4S/c1-5-28-18-12-16(22)13(10-17(18)27-4)11-19-20(25)24(2)21(29-19)23-14-6-8-15(26-3)9-7-14/h6-12H,5H2,1-4H3/b19-11+,23-21-
InChIKeyUCUZPEQVCKLAON-ZHUAHHRVSA-N
MW477.38 g/mol
LogP5.10
Rot. Bonds6

About (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 1233058) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
PubChem CID1233058
Molecular FormulaC21H21BrN2O4S
Molecular Weight477.38 g/mol
Exact Mass476.04
IUPAC Name(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C21H21BrN2O4S/c1-5-28-18-12-16(22)13(10-17(18)27-4)11-19-20(25)24(2)21(29-19)23-14-6-8-15(26-3)9-7-14/h6-12H,5H2,1-4H3/b19-11+,23-21-
InChIKeyUCUZPEQVCKLAON-ZHUAHHRVSA-N
XLogP5.10
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-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

5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080980
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233070
5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3651052
4-[[5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772201
4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6208918
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18772554
4-[[(5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228650
ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21227920
4-[[5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765719
4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765734
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 1233058) is (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is UCUZPEQVCKLAON-ZHUAHHRVSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-5-28-18-12-16(22)13(10-17(18)27-4)11-19-20(25)24(2)21(29-19)23-14-6-8-15(26-3)9-7-14/h6-12H,5H2,1-4H3/b19-11+,23-21-.
What are the key properties of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 477.38 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1233058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).