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

C22H13BrCl2N2O4S — CID 126158710

IUPACN-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H13BrCl2N2O4S/c23-12-1-4-14(5-2-12)26-20(28)11-27-21(29)19(32-22(27)30)10-15-6-8-18(31-15)16-7-3-13(24)9-17(16)25/h1-10H,11H2,(H,26,28)/b19-10+
InChIKeyFIFQRBABMBVCFF-VXLYETTFSA-N
MW552.23 g/mol
LogP6.69
Rot. Bonds5

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

N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126158710) has the molecular formula C22H13BrCl2N2O4S and a molecular weight of 552.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126158710
Molecular FormulaC22H13BrCl2N2O4S
Molecular Weight552.23 g/mol
Exact Mass549.92
IUPAC NameN-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H13BrCl2N2O4S/c23-12-1-4-14(5-2-12)26-20(28)11-27-21(29)19(32-22(27)30)10-15-6-8-18(31-15)16-7-3-13(24)9-17(16)25/h1-10H,11H2,(H,26,28)/b19-10+
InChIKeyFIFQRBABMBVCFF-VXLYETTFSA-N
XLogP6.69
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.23
LogP ≤ 56.69
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

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126229301
2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126281404
2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126180963
N-(2-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126344137
N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165977
2-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 1333952
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126232837
2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126167520
N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126209158
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126201011
2-[(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 73253833
2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126250811

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126158710) is N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is FIFQRBABMBVCFF-VXLYETTFSA-N. The full InChI is InChI=1S/C22H13BrCl2N2O4S/c23-12-1-4-14(5-2-12)26-20(28)11-27-21(29)19(32-22(27)30)10-15-6-8-18(31-15)16-7-3-13(24)9-17(16)25/h1-10H,11H2,(H,26,28)/b19-10+.
What are the key properties of N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 552.23 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126158710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).