(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12BrN3O3S2 — CID 2255655

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)SC(=S)N1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O3S2/c18-12-4-1-3-11(7-12)8-15-16(22)20(17(25)26-15)10-19-13-5-2-6-14(9-13)21(23)24/h1-9,19H,10H2/b15-8+
InChIKeyLUGOEFGYULYYQK-OVCLIPMQSA-N
MW450.34 g/mol
LogP4.63
Rot. Bonds5

About (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2255655) has the molecular formula C17H12BrN3O3S2 and a molecular weight of 450.34 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2255655
Molecular FormulaC17H12BrN3O3S2
Molecular Weight450.34 g/mol
Exact Mass448.95
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)SC(=S)N1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O3S2/c18-12-4-1-3-11(7-12)8-15-16(22)20(17(25)26-15)10-19-13-5-2-6-14(9-13)21(23)24/h1-9,19H,10H2/b15-8+
InChIKeyLUGOEFGYULYYQK-OVCLIPMQSA-N
XLogP4.63
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one 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)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
(5E)-3-[(4-bromoanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2313114
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
N-(4-methylphenyl)-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16963445
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271
6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3357926
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2255655) is (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(Br)c2)SC(=S)N1CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LUGOEFGYULYYQK-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H12BrN3O3S2/c18-12-4-1-3-11(7-12)8-15-16(22)20(17(25)26-15)10-19-13-5-2-6-14(9-13)21(23)24/h1-9,19H,10H2/b15-8+.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2255655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).