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

C20H19BrN2O3S — CID 135498780

IUPAC5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC
InChIInChI=1S/C20H19BrN2O3S/c1-11-5-12(2)7-14(6-11)22-20-23-19(24)17(27-20)10-13-8-15(21)18(26-4)16(9-13)25-3/h5-10H,1-4H3,(H,22,23,24)
InChIKeyBSLBFZDXPNGGFF-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.97
Rot. Bonds4

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

5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135498780) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135498780
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC
InChIInChI=1S/C20H19BrN2O3S/c1-11-5-12(2)7-14(6-11)22-20-23-19(24)17(27-20)10-13-8-15(21)18(26-4)16(9-13)25-3/h5-10H,1-4H3,(H,22,23,24)
InChIKeyBSLBFZDXPNGGFF-UHFFFAOYSA-N
XLogP4.97
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.97
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'}

Analyze 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-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-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135442315
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021207
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135641442
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135451319
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021398
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137069978
(5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050314
(5E)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070855
5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135449372
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080113

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135498780) is 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC.
What is the InChIKey of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is BSLBFZDXPNGGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-11-5-12(2)7-14(6-11)22-20-23-19(24)17(27-20)10-13-8-15(21)18(26-4)16(9-13)25-3/h5-10H,1-4H3,(H,22,23,24).
What are the key properties of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 447.35 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135498780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).