(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one

C15H10O3S — CID 5403603

IUPAC(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)Sc2ccccc21
InChIInChI=1S/C15H10O3S/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-
InChIKeyWZFCZVJGQHEBMO-ZSOIEALJSA-N
MW270.31 g/mol
LogP3.43
Rot. Bonds1

About (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 5403603) has the molecular formula C15H10O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID5403603
Molecular FormulaC15H10O3S
Molecular Weight270.31 g/mol
Exact Mass270.04
IUPAC Name(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)Sc2ccccc21
InChIInChI=1S/C15H10O3S/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-
InChIKeyWZFCZVJGQHEBMO-ZSOIEALJSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one (CID 5403603) is (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc(O)c(O)c2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is WZFCZVJGQHEBMO-ZSOIEALJSA-N. The full InChI is InChI=1S/C15H10O3S/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-.
What are the key properties of (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 270.31 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 5403603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).