(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C18H14BrNO2S — CID 126217174

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H14BrNO2S/c19-15-8-4-7-14(11-15)12-16-17(21)20(18(22)23-16)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2/b16-12+
InChIKeyMGNASPWSSFFBCK-FOWTUZBSSA-N
MW388.29 g/mol
LogP4.73
Rot. Bonds4

About (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126217174) has the molecular formula C18H14BrNO2S and a molecular weight of 388.29 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126217174
Molecular FormulaC18H14BrNO2S
Molecular Weight388.29 g/mol
Exact Mass386.99
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H14BrNO2S/c19-15-8-4-7-14(11-15)12-16-17(21)20(18(22)23-16)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2/b16-12+
InChIKeyMGNASPWSSFFBCK-FOWTUZBSSA-N
XLogP4.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 157010850
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663366
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126129538
(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126209972
(5Z)-5-[(4-methoxy-3,5-dimethylphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126013656
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium
CID 3596061
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126218696
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(5Z)-5-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126134508
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126217174) is (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is MGNASPWSSFFBCK-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H14BrNO2S/c19-15-8-4-7-14(11-15)12-16-17(21)20(18(22)23-16)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2/b16-12+.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 388.29 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126217174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).