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

C25H17BrCl2N2O4S — CID 126356911

IUPACN-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O)Nc1ccccc1Br
InChIInChI=1S/C25H17BrCl2N2O4S/c26-19-3-1-2-4-21(19)29-23(31)13-30-24(32)22(35-25(30)33)11-15-5-9-18(10-6-15)34-14-16-7-8-17(27)12-20(16)28/h1-12H,13-14H2,(H,29,31)/b22-11+
InChIKeyZXWQNLJBDGVCOL-SSDVNMTOSA-N
MW592.30 g/mol
LogP7.01
Rot. Bonds7

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

N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126356911) has the molecular formula C25H17BrCl2N2O4S and a molecular weight of 592.30 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126356911
Molecular FormulaC25H17BrCl2N2O4S
Molecular Weight592.30 g/mol
Exact Mass589.95
IUPAC NameN-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O)Nc1ccccc1Br
InChIInChI=1S/C25H17BrCl2N2O4S/c26-19-3-1-2-4-21(19)29-23(31)13-30-24(32)22(35-25(30)33)11-15-5-9-18(10-6-15)34-14-16-7-8-17(27)12-20(16)28/h1-12H,13-14H2,(H,29,31)/b22-11+
InChIKeyZXWQNLJBDGVCOL-SSDVNMTOSA-N
XLogP7.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.30
LogP ≤ 57.01
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-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126335406
2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126260221
2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126341280
2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126171070
N-(2-bromophenyl)-2-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126348856
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126274947
2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126162202
2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126279069
N-(4-bromophenyl)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126158690
N-(2-bromophenyl)-2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126351717
N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126333756
2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2250306

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126356911) is N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is ZXWQNLJBDGVCOL-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O4S/c26-19-3-1-2-4-21(19)29-23(31)13-30-24(32)22(35-25(30)33)11-15-5-9-18(10-6-15)34-14-16-7-8-17(27)12-20(16)28/h1-12H,13-14H2,(H,29,31)/b22-11+.
What are the key properties of N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 592.30 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126356911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).