(E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one

C18H16N2O2S — CID 5375132

IUPAC(E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Sc2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-3-8-15-16(11-12)20-18(19-15)23-10-9-17(21)13-4-6-14(22-2)7-5-13/h3-11H,1-2H3,(H,19,20)/b10-9+
InChIKeyGORUEBRVDFNCIY-MDZDMXLPSA-N
MW324.41 g/mol
LogP4.37
Rot. Bonds5

About (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one (PubChem CID 5375132) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one
PubChem CID5375132
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Sc2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-3-8-15-16(11-12)20-18(19-15)23-10-9-17(21)13-4-6-14(22-2)7-5-13/h3-11H,1-2H3,(H,19,20)/b10-9+
InChIKeyGORUEBRVDFNCIY-MDZDMXLPSA-N
XLogP4.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.37
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-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one (CID 5375132) is (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/Sc2nc3ccc(C)cc3[nH]2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is GORUEBRVDFNCIY-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-3-8-15-16(11-12)20-18(19-15)23-10-9-17(21)13-4-6-14(22-2)7-5-13/h3-11H,1-2H3,(H,19,20)/b10-9+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 324.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 5375132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).