5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H13BrN2O5S — CID 4064359

IUPAC5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H13BrN2O5S/c1-26-15-7-4-13(19)8-12(15)9-16-17(22)20(18(23)27-16)10-11-2-5-14(6-3-11)21(24)25/h2-9H,10H2,1H3
InChIKeyYVGBSSRUSISABZ-UHFFFAOYSA-N
MW449.28 g/mol
LogP4.60
Rot. Bonds5

About 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4064359) has the molecular formula C18H13BrN2O5S and a molecular weight of 449.28 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID4064359
Molecular FormulaC18H13BrN2O5S
Molecular Weight449.28 g/mol
Exact Mass447.97
IUPAC Name5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H13BrN2O5S/c1-26-15-7-4-13(19)8-12(15)9-16-17(22)20(18(23)27-16)10-11-2-5-14(6-3-11)21(24)25/h2-9H,10H2,1H3
InChIKeyYVGBSSRUSISABZ-UHFFFAOYSA-N
XLogP4.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 54.60
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'}

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Related Compounds

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2720062
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2720050
ethyl 2-[(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642203
(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641118
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4147450
3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902531
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668524
(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124662890
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667872
(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50861968
2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126375663

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4064359) is 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YVGBSSRUSISABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5S/c1-26-15-7-4-13(19)8-12(15)9-16-17(22)20(18(23)27-16)10-11-2-5-14(6-3-11)21(24)25/h2-9H,10H2,1H3.
What are the key properties of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 449.28 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4064359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).