2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C27H24BrN3O4S — CID 137139183

IUPAC2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c(Br)c3)S2)cc1
InChIInChI=1S/C27H24BrN3O4S/c1-3-34-21-11-9-20(10-12-21)30-27-31-26(33)24(36-27)15-18-6-13-23(22(28)14-18)35-16-25(32)29-19-7-4-17(2)5-8-19/h4-15H,3,16H2,1-2H3,(H,29,32)(H,30,31,33)/b24-15+
InChIKeyGWLVVKNMWLGRKP-BUVRLJJBSA-N
MW566.48 g/mol
LogP6.07
Rot. Bonds8

About 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 137139183) has the molecular formula C27H24BrN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID137139183
Molecular FormulaC27H24BrN3O4S
Molecular Weight566.48 g/mol
Exact Mass565.07
IUPAC Name2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c(Br)c3)S2)cc1
InChIInChI=1S/C27H24BrN3O4S/c1-3-34-21-11-9-20(10-12-21)30-27-31-26(33)24(36-27)15-18-6-13-23(22(28)14-18)35-16-25(32)29-19-7-4-17(2)5-8-19/h4-15H,3,16H2,1-2H3,(H,29,32)(H,30,31,33)/b24-15+
InChIKeyGWLVVKNMWLGRKP-BUVRLJJBSA-N
XLogP6.07
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.48
LogP ≤ 56.07
H-Bond Donors ≤ 52
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 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide 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-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 137079515
N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137063871
2-[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 137166630
2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135534005
2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 137139297
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 137051246
2-[2-methoxy-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 135497643
2-[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 137073983
ethyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135435579
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135399344
N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137051023
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 137079990

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 137139183) is 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c(Br)c3)S2)cc1.
What is the InChIKey of 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is GWLVVKNMWLGRKP-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H24BrN3O4S/c1-3-34-21-11-9-20(10-12-21)30-27-31-26(33)24(36-27)15-18-6-13-23(22(28)14-18)35-16-25(32)29-19-7-4-17(2)5-8-19/h4-15H,3,16H2,1-2H3,(H,29,32)(H,30,31,33)/b24-15+.
What are the key properties of 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 566.48 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 137139183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).