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

C18H11BrN2O5S — CID 126223451

IUPAC(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrN2O5S/c19-13-7-5-11(6-8-13)15(22)10-20-17(23)16(27-18(20)24)9-12-3-1-2-4-14(12)21(25)26/h1-9H,10H2/b16-9+
InChIKeyAQNPLKRJAABZFO-CXUHLZMHSA-N
MW447.27 g/mol
LogP4.28
Rot. Bonds5

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126223451) has the molecular formula C18H11BrN2O5S and a molecular weight of 447.27 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126223451
Molecular FormulaC18H11BrN2O5S
Molecular Weight447.27 g/mol
Exact Mass445.96
IUPAC Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrN2O5S/c19-13-7-5-11(6-8-13)15(22)10-20-17(23)16(27-18(20)24)9-12-3-1-2-4-14(12)21(25)26/h1-9H,10H2/b16-9+
InChIKeyAQNPLKRJAABZFO-CXUHLZMHSA-N
XLogP4.28
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-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

(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126226337
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126223595
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126230301
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
3-[[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 3330725
2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126221599
(5Z)-3-butyl-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18838825
N-(4-chlorophenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126167137
(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361803
(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668080

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126223451) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O)c1ccc(Br)cc1.
What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AQNPLKRJAABZFO-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H11BrN2O5S/c19-13-7-5-11(6-8-13)15(22)10-20-17(23)16(27-18(20)24)9-12-3-1-2-4-14(12)21(25)26/h1-9H,10H2/b16-9+.
What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.27 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126223451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).