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

C15H9BrN2O5S — CID 1209015

IUPAC5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Br)o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN2O5S/c16-13-5-4-11(23-13)7-12-14(19)17(15(20)24-12)8-9-2-1-3-10(6-9)18(21)22/h1-7H,8H2
InChIKeyRNMQXYXYQCUDID-UHFFFAOYSA-N
MW409.22 g/mol
LogP4.19
Rot. Bonds4

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

5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1209015) has the molecular formula C15H9BrN2O5S and a molecular weight of 409.22 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1209015
Molecular FormulaC15H9BrN2O5S
Molecular Weight409.22 g/mol
Exact Mass407.94
IUPAC Name5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Br)o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrN2O5S/c16-13-5-4-11(23-13)7-12-14(19)17(15(20)24-12)8-9-2-1-3-10(6-9)18(21)22/h1-7H,8H2
InChIKeyRNMQXYXYQCUDID-UHFFFAOYSA-N
XLogP4.19
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.19
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)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1316130
(5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126157805
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1317509
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 21212272
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6081144
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6512513
3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5214080
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3348833

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1209015) is 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(Br)o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RNMQXYXYQCUDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O5S/c16-13-5-4-11(23-13)7-12-14(19)17(15(20)24-12)8-9-2-1-3-10(6-9)18(21)22/h1-7H,8H2.
What are the key properties of 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.22 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1209015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).