(E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole

C13H12Br2N2O4S — CID 19961014

IUPAC(E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole
SMILESCC(c1cnc[nH]1)c1scc(Br)c1Br.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H8Br2N2S.C4H4O4/c1-5(7-2-12-4-13-7)9-8(11)6(10)3-14-9;5-3(6)1-2-4(7)8/h2-5H,1H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSYYQOJOKJAXPA-WLHGVMLRSA-N
MW452.12 g/mol
LogP3.86
Rot. Bonds4

About (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole

(E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole (PubChem CID 19961014) has the molecular formula C13H12Br2N2O4S and a molecular weight of 452.12 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole
PubChem CID19961014
Molecular FormulaC13H12Br2N2O4S
Molecular Weight452.12 g/mol
Exact Mass449.89
IUPAC Name(E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole
SMILESCC(c1cnc[nH]1)c1scc(Br)c1Br.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H8Br2N2S.C4H4O4/c1-5(7-2-12-4-13-7)9-8(11)6(10)3-14-9;5-3(6)1-2-4(7)8/h2-5H,1H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSYYQOJOKJAXPA-WLHGVMLRSA-N
XLogP3.86
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.12
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;5-[(2-ethylthiophen-3-yl)methyl]-1H-imidazole
CID 9883061
4-[1-(3-Bromo-thiophen-2-yl)-ethyl]-1H-imidazole
CID 10706270
(E)-but-2-enedioic acid;5-[(4-ethylthiophen-3-yl)methyl]-1H-imidazole
CID 18923841
(E)-but-2-enedioic acid;5-[(2,4-dimethylthiophen-3-yl)methyl]-1H-imidazole
CID 18923845
(E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole
CID 18923851
4-[(2-Methylthien-3-yl)methyl]-1H-imidazole Fumarate
CID 18923854
(E)-but-2-enedioic acid;5-[1-(4-methylthiophen-3-yl)propyl]-1H-imidazole
CID 18923855
4-[(4-Methylthien-3-yl)methyl]-1H-imidazole Fumarate
CID 18923858
(E)-but-2-enedioic acid;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole
CID 18923860
(E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole
CID 18923861
(E)-but-2-enedioic acid;5-[(2,5-dimethylthiophen-3-yl)methyl]-1H-imidazole
CID 18923862
5-[1-(3-bromothiophen-2-yl)ethyl]-1H-imidazole;hydrochloride
CID 19961018

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole?
The IUPAC name of (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole (CID 19961014) is (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole?
The canonical SMILES for (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole is CC(c1cnc[nH]1)c1scc(Br)c1Br.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole?
The InChIKey is WSYYQOJOKJAXPA-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H8Br2N2S.C4H4O4/c1-5(7-2-12-4-13-7)9-8(11)6(10)3-14-9;5-3(6)1-2-4(7)8/h2-5H,1H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole?
(E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole has a molecular weight of 452.12 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[1-(3,4-dibromothiophen-2-yl)ethyl]-1H-imidazole is sourced from PubChem (CID 19961014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).