2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

C26H20BrClN2O4S — CID 126248278

IUPAC2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Br)c1
InChIInChI=1S/C26H20BrClN2O4S/c1-16-5-4-6-18(11-16)15-34-22-10-9-17(12-19(22)27)13-23-25(32)30(26(33)35-23)14-24(31)29-21-8-3-2-7-20(21)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-13+
InChIKeyLTHKOFBKCCHZLA-YDZHTSKRSA-N
MW571.88 g/mol
LogP6.66
Rot. Bonds7

About 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126248278) has the molecular formula C26H20BrClN2O4S and a molecular weight of 571.88 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
PubChem CID126248278
Molecular FormulaC26H20BrClN2O4S
Molecular Weight571.88 g/mol
Exact Mass570.00
IUPAC Name2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Br)c1
InChIInChI=1S/C26H20BrClN2O4S/c1-16-5-4-6-18(11-16)15-34-22-10-9-17(12-19(22)27)13-23-25(32)30(26(33)35-23)14-24(31)29-21-8-3-2-7-20(21)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-13+
InChIKeyLTHKOFBKCCHZLA-YDZHTSKRSA-N
XLogP6.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.88
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126243956
3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126251311
2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126235766
2-[(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126241582
2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126282385
2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126237715
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126237723
2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126376965
N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126234310
N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276209
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665421
N-(2-chlorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126256285

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126248278) is 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)cc2Br)c1.
What is the InChIKey of 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is LTHKOFBKCCHZLA-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H20BrClN2O4S/c1-16-5-4-6-18(11-16)15-34-22-10-9-17(12-19(22)27)13-23-25(32)30(26(33)35-23)14-24(31)29-21-8-3-2-7-20(21)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-13+.
What are the key properties of 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 571.88 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126248278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).