methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate

C15H15BrO4S2 — CID 134836514

IUPACmethyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate
SMILESCOC(=O)/C(=C\c1ccc(Br)o1)CC(C(C)=O)=C1SCCS1
InChIInChI=1S/C15H15BrO4S2/c1-9(17)12(15-21-5-6-22-15)8-10(14(18)19-2)7-11-3-4-13(16)20-11/h3-4,7H,5-6,8H2,1-2H3/b10-7-
InChIKeyNCWHAYQOPQGTJR-YFHOEESVSA-N
MW403.32 g/mol
LogP4.27
Rot. Bonds5

About methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate

methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate (PubChem CID 134836514) has the molecular formula C15H15BrO4S2 and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate
PubChem CID134836514
Molecular FormulaC15H15BrO4S2
Molecular Weight403.32 g/mol
Exact Mass401.96
IUPAC Namemethyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate
SMILESCOC(=O)/C(=C\c1ccc(Br)o1)CC(C(C)=O)=C1SCCS1
InChIInChI=1S/C15H15BrO4S2/c1-9(17)12(15-21-5-6-22-15)8-10(14(18)19-2)7-11-3-4-13(16)20-11/h3-4,7H,5-6,8H2,1-2H3/b10-7-
InChIKeyNCWHAYQOPQGTJR-YFHOEESVSA-N
XLogP4.27
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate?
The IUPAC name of methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate (CID 134836514) is methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate.
What is the SMILES notation for methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate?
The canonical SMILES for methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate is COC(=O)/C(=C\c1ccc(Br)o1)CC(C(C)=O)=C1SCCS1.
What is the InChIKey of methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate?
The InChIKey is NCWHAYQOPQGTJR-YFHOEESVSA-N. The full InChI is InChI=1S/C15H15BrO4S2/c1-9(17)12(15-21-5-6-22-15)8-10(14(18)19-2)7-11-3-4-13(16)20-11/h3-4,7H,5-6,8H2,1-2H3/b10-7-.
What are the key properties of methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate?
methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate has a molecular weight of 403.32 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate is sourced from PubChem (CID 134836514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).