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

C21H18BrClN2O5S — CID 126256331

IUPAC2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC
InChIInChI=1S/C21H18BrClN2O5S/c1-3-30-17-10-13(22)12(8-16(17)29-2)9-18-20(27)25(21(28)31-18)11-19(26)24-15-7-5-4-6-14(15)23/h4-10H,3,11H2,1-2H3,(H,24,26)/b18-9+
InChIKeyPXRVDNGXRVAVEC-GIJQJNRQSA-N
MW525.81 g/mol
LogP5.18
Rot. Bonds7

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

2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126256331) has the molecular formula C21H18BrClN2O5S and a molecular weight of 525.81 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
PubChem CID126256331
Molecular FormulaC21H18BrClN2O5S
Molecular Weight525.81 g/mol
Exact Mass523.98
IUPAC Name2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC
InChIInChI=1S/C21H18BrClN2O5S/c1-3-30-17-10-13(22)12(8-16(17)29-2)9-18-20(27)25(21(28)31-18)11-19(26)24-15-7-5-4-6-14(15)23/h4-10H,3,11H2,1-2H3,(H,24,26)/b18-9+
InChIKeyPXRVDNGXRVAVEC-GIJQJNRQSA-N
XLogP5.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[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-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126236084
2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126281170
N-(2-chlorophenyl)-2-[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126236459
2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 3949031
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-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229226
2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126255013
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
ethyl 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126243330
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126379414
2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126253645

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126256331) is 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC.
What is the InChIKey of 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is PXRVDNGXRVAVEC-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H18BrClN2O5S/c1-3-30-17-10-13(22)12(8-16(17)29-2)9-18-20(27)25(21(28)31-18)11-19(26)24-15-7-5-4-6-14(15)23/h4-10H,3,11H2,1-2H3,(H,24,26)/b18-9+.
What are the key properties of 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?
2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 525.81 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126256331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).