(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H17BrN2O3S — CID 45105319

IUPAC(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-2-25-14-9-7-13(8-10-14)11-17-18(23)22(19(24)26-17)12-21-16-6-4-3-5-15(16)20/h3-11,21H,2,12H2,1H3/b17-11+
InChIKeyVQUOBFXGTNHICE-GZTJUZNOSA-N
MW433.33 g/mol
LogP4.95
Rot. Bonds6

About (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 45105319) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID45105319
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-2-25-14-9-7-13(8-10-14)11-17-18(23)22(19(24)26-17)12-21-16-6-4-3-5-15(16)20/h3-11,21H,2,12H2,1H3/b17-11+
InChIKeyVQUOBFXGTNHICE-GZTJUZNOSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.95
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

(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 171978367
(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6161078
methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 132807326
N-(2-bromophenyl)-2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126336169
5-[(4-ethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73462937
(5E)-3-[(2-iodoanilino)methyl]-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6115247
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6064713
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126350347
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 600857
3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2849313

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 45105319) is (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3Br)C2=O)cc1.
What is the InChIKey of (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VQUOBFXGTNHICE-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-2-25-14-9-7-13(8-10-14)11-17-18(23)22(19(24)26-17)12-21-16-6-4-3-5-15(16)20/h3-11,21H,2,12H2,1H3/b17-11+.
What are the key properties of (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.33 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 45105319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).