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

C25H17BrCl2N2O4S — CID 126174817

IUPAC2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H17BrCl2N2O4S/c26-20-10-16(6-9-21(20)34-14-15-4-7-17(27)8-5-15)11-22-24(32)30(25(33)35-22)13-23(31)29-19-3-1-2-18(28)12-19/h1-12H,13-14H2,(H,29,31)/b22-11+
InChIKeyMHZAQOJUYYYPOE-SSDVNMTOSA-N
MW592.30 g/mol
LogP7.01
Rot. Bonds7

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

2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 126174817) has the molecular formula C25H17BrCl2N2O4S and a molecular weight of 592.30 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
PubChem CID126174817
Molecular FormulaC25H17BrCl2N2O4S
Molecular Weight592.30 g/mol
Exact Mass589.95
IUPAC Name2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H17BrCl2N2O4S/c26-20-10-16(6-9-21(20)34-14-15-4-7-17(27)8-5-15)11-22-24(32)30(25(33)35-22)13-23(31)29-19-3-1-2-18(28)12-19/h1-12H,13-14H2,(H,29,31)/b22-11+
InChIKeyMHZAQOJUYYYPOE-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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163932
N-(3-chlorophenyl)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553171
N-(3-chlorophenyl)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163392
N-(4-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126175687
2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126243956
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126164352
2-[(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126171203
N-(3-chlorophenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126178871
N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126176651
N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126175128
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666212
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126165729

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide (CID 126174817) is 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is MHZAQOJUYYYPOE-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O4S/c26-20-10-16(6-9-21(20)34-14-15-4-7-17(27)8-5-15)11-22-24(32)30(25(33)35-22)13-23(31)29-19-3-1-2-18(28)12-19/h1-12H,13-14H2,(H,29,31)/b22-11+.
What are the key properties of 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?
2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)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 2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 126174817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).