5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

C25H14Br2N2O6S2 — CID 162103848

IUPAC5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1c(Br)oc2ccc(C=C3SC(=O)NC3=O)cc12.O=C1NC(=O)C(=Cc2ccc3occ(Br)c3c2)S1
InChIInChI=1S/C13H8BrNO3S.C12H6BrNO3S/c1-6-8-4-7(2-3-9(8)18-11(6)14)5-10-12(16)15-13(17)19-10;13-8-5-17-9-2-1-6(3-7(8)9)4-10-11(15)14-12(16)18-10/h2-5H,1H3,(H,15,16,17);1-5H,(H,14,15,16)
InChIKeyZFGAJYJQTCMPPX-UHFFFAOYSA-N
MW662.34 g/mol
LogP7.35
Rot. Bonds2

About 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 162103848) has the molecular formula C25H14Br2N2O6S2 and a molecular weight of 662.34 g/mol. Its IUPAC name is 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID162103848
Molecular FormulaC25H14Br2N2O6S2
Molecular Weight662.34 g/mol
Exact Mass659.87
IUPAC Name5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1c(Br)oc2ccc(C=C3SC(=O)NC3=O)cc12.O=C1NC(=O)C(=Cc2ccc3occ(Br)c3c2)S1
InChIInChI=1S/C13H8BrNO3S.C12H6BrNO3S/c1-6-8-4-7(2-3-9(8)18-11(6)14)5-10-12(16)15-13(17)19-10;13-8-5-17-9-2-1-6(3-7(8)9)4-10-11(15)14-12(16)18-10/h2-5H,1H3,(H,15,16,17);1-5H,(H,14,15,16)
InChIKeyZFGAJYJQTCMPPX-UHFFFAOYSA-N
XLogP7.35
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.34
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 162103848) is 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1c(Br)oc2ccc(C=C3SC(=O)NC3=O)cc12.O=C1NC(=O)C(=Cc2ccc3occ(Br)c3c2)S1.
What is the InChIKey of 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZFGAJYJQTCMPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S.C12H6BrNO3S/c1-6-8-4-7(2-3-9(8)18-11(6)14)5-10-12(16)15-13(17)19-10;13-8-5-17-9-2-1-6(3-7(8)9)4-10-11(15)14-12(16)18-10/h2-5H,1H3,(H,15,16,17);1-5H,(H,14,15,16).
What are the key properties of 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 662.34 g/mol, XLogP of 7.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162103848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).