(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

C17H21BrN2O3S — CID 126146667

IUPAC(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Br
InChIInChI=1S/C17H21BrN2O3S/c1-4-19(5-2)14-7-6-12(10-13(14)18)11-15-16(21)20(8-9-23-3)17(22)24-15/h6-7,10-11H,4-5,8-9H2,1-3H3/b15-11+
InChIKeyROILOAALUUBBLK-RVDMUPIBSA-N
MW413.34 g/mol
LogP3.98
Rot. Bonds7

About (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126146667) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126146667
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC Name(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Br
InChIInChI=1S/C17H21BrN2O3S/c1-4-19(5-2)14-7-6-12(10-13(14)18)11-15-16(21)20(8-9-23-3)17(22)24-15/h6-7,10-11H,4-5,8-9H2,1-3H3/b15-11+
InChIKeyROILOAALUUBBLK-RVDMUPIBSA-N
XLogP3.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126131078
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126129262
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126141766
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147264
(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126134527
5-[(4-bromothiophen-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 3410322
(5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139774
(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126141968
[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126318722
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126131077
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126062836

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126146667) is (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is ROILOAALUUBBLK-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-4-19(5-2)14-7-6-12(10-13(14)18)11-15-16(21)20(8-9-23-3)17(22)24-15/h6-7,10-11H,4-5,8-9H2,1-3H3/b15-11+.
What are the key properties of (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 413.34 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).