(E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one

C16H14N2O2S — CID 163988827

IUPAC(E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCCSc1cccc2[nH]c(C(=O)/C=C/c3ccco3)nc12
InChIInChI=1S/C16H14N2O2S/c1-2-21-14-7-3-6-12-15(14)18-16(17-12)13(19)9-8-11-5-4-10-20-11/h3-10H,2H2,1H3,(H,17,18)/b9-8+
InChIKeyTYTBOQZMAOLSTJ-CMDGGOBGSA-N
MW298.37 g/mol
LogP4.16
Rot. Bonds5

About (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one

(E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 163988827) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID163988827
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCCSc1cccc2[nH]c(C(=O)/C=C/c3ccco3)nc12
InChIInChI=1S/C16H14N2O2S/c1-2-21-14-7-3-6-12-15(14)18-16(17-12)13(19)9-8-11-5-4-10-20-11/h3-10H,2H2,1H3,(H,17,18)/b9-8+
InChIKeyTYTBOQZMAOLSTJ-CMDGGOBGSA-N
XLogP4.16
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 163988827) is (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one is CCSc1cccc2[nH]c(C(=O)/C=C/c3ccco3)nc12.
What is the InChIKey of (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is TYTBOQZMAOLSTJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-21-14-7-3-6-12-15(14)18-16(17-12)13(19)9-8-11-5-4-10-20-11/h3-10H,2H2,1H3,(H,17,18)/b9-8+.
What are the key properties of (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 298.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylsulfanyl-1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 163988827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).