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

C18H11BrFNO3S — CID 10364809

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C18H11BrFNO3S/c19-13-3-1-2-11(8-13)9-16-17(23)21(18(24)25-16)10-15(22)12-4-6-14(20)7-5-12/h1-9H,10H2/b16-9+
InChIKeyDNRSPALEEWQQDB-CXUHLZMHSA-N
MW420.26 g/mol
LogP4.51
Rot. Bonds4

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

(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10364809) has the molecular formula C18H11BrFNO3S and a molecular weight of 420.26 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID10364809
Molecular FormulaC18H11BrFNO3S
Molecular Weight420.26 g/mol
Exact Mass418.96
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C18H11BrFNO3S/c19-13-3-1-2-11(8-13)9-16-17(23)21(18(24)25-16)10-15(22)12-4-6-14(20)7-5-12/h1-9H,10H2/b16-9+
InChIKeyDNRSPALEEWQQDB-CXUHLZMHSA-N
XLogP4.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126232824
(5E)-5-[(3-fluorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10251395
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1333414
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 20841128
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126226604
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375
N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide
CID 4755871
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
(5E)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10071546
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126209589

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 10364809) is (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DNRSPALEEWQQDB-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H11BrFNO3S/c19-13-3-1-2-11(8-13)9-16-17(23)21(18(24)25-16)10-15(22)12-4-6-14(20)7-5-12/h1-9H,10H2/b16-9+.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.26 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10364809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).