(E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide

C21H18N2O5S — CID 86753098

IUPAC(E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide
SMILESCC(c1ccc2c(c1)S(=O)c1ccccc1-2)n1ccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H14N2OS.C4H4O4/c1-12(19-9-8-18-11-19)13-6-7-15-14-4-2-3-5-16(14)21(20)17(15)10-13;5-3(6)1-2-4(7)8/h2-12H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDWNJNFHAQLJIAA-WLHGVMLRSA-N
MW410.45 g/mol
LogP3.35
Rot. Bonds4

About (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide

(E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide (PubChem CID 86753098) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide
PubChem CID86753098
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide
SMILESCC(c1ccc2c(c1)S(=O)c1ccccc1-2)n1ccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H14N2OS.C4H4O4/c1-12(19-9-8-18-11-19)13-6-7-15-14-4-2-3-5-16(14)21(20)17(15)10-13;5-3(6)1-2-4(7)8/h2-12H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDWNJNFHAQLJIAA-WLHGVMLRSA-N
XLogP3.35
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide?
The IUPAC name of (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide (CID 86753098) is (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide?
The canonical SMILES for (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide is CC(c1ccc2c(c1)S(=O)c1ccccc1-2)n1ccnc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide?
The InChIKey is DWNJNFHAQLJIAA-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H14N2OS.C4H4O4/c1-12(19-9-8-18-11-19)13-6-7-15-14-4-2-3-5-16(14)21(20)17(15)10-13;5-3(6)1-2-4(7)8/h2-12H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide?
(E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide has a molecular weight of 410.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(1-imidazol-1-ylethyl)dibenzothiophene 5-oxide is sourced from PubChem (CID 86753098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).