5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one

C25H21BrN2O3S — CID 5040345

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc(Br)c1O
InChIInChI=1S/C25H21BrN2O3S/c1-15-8-7-9-16(2)22(15)27-25-28(18-10-5-4-6-11-18)24(30)21(32-25)14-17-12-19(26)23(29)20(13-17)31-3/h4-14,29H,1-3H3/b21-14?,27-25-
InChIKeySDMJLFCCANDCLS-WLUPLJHHSA-N
MW509.43 g/mol
LogP6.59
Rot. Bonds4

About 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 5040345) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
PubChem CID5040345
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc(Br)c1O
InChIInChI=1S/C25H21BrN2O3S/c1-15-8-7-9-16(2)22(15)27-25-28(18-10-5-4-6-11-18)24(30)21(32-25)14-17-12-19(26)23(29)20(13-17)31-3/h4-14,29H,1-3H3/b21-14?,27-25-
InChIKeySDMJLFCCANDCLS-WLUPLJHHSA-N
XLogP6.59
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.59
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-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-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

2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4026133
5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 76659779
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 2913213
2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 76659778
5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 4162355
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344731
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 1232044
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126085957
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 6086148
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871980
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2262168
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one (CID 5040345) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is SDMJLFCCANDCLS-WLUPLJHHSA-N. The full InChI is InChI=1S/C25H21BrN2O3S/c1-15-8-7-9-16(2)22(15)27-25-28(18-10-5-4-6-11-18)24(30)21(32-25)14-17-12-19(26)23(29)20(13-17)31-3/h4-14,29H,1-3H3/b21-14?,27-25-.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 509.43 g/mol, XLogP of 6.59, 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-hydroxy-5-methoxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 5040345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).