(2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one

C15H10O3S — CID 11715981

IUPAC(2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccccc2)Sc2c(O)ccc(O)c21
InChIInChI=1S/C15H10O3S/c16-10-6-7-11(17)15-13(10)14(18)12(19-15)8-9-4-2-1-3-5-9/h1-8,16-17H/b12-8-
InChIKeyOVRRNHAPYRWBNL-WQLSENKSSA-N
MW270.31 g/mol
LogP3.43
Rot. Bonds1

About (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one

(2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one (PubChem CID 11715981) has the molecular formula C15H10O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one
PubChem CID11715981
Molecular FormulaC15H10O3S
Molecular Weight270.31 g/mol
Exact Mass270.04
IUPAC Name(2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccccc2)Sc2c(O)ccc(O)c21
InChIInChI=1S/C15H10O3S/c16-10-6-7-11(17)15-13(10)14(18)12(19-15)8-9-4-2-1-3-5-9/h1-8,16-17H/b12-8-
InChIKeyOVRRNHAPYRWBNL-WQLSENKSSA-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': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one
CID 791542
methyl 2-benzylidene-3-oxo-1-benzothiophene-7-carboxylate
CID 73203875
5-benzylidene-3-hydroxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163574
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
5-benzylidene-2-methyl-1,3-thiazol-4-one
CID 86629114
(5Z)-5-benzylidene-3-(2-bromophenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7559652
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 7206300
(5Z)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269456
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
CID 175981713
CID 175981713

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one (CID 11715981) is (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one is O=C1/C(=C/c2ccccc2)Sc2c(O)ccc(O)c21.
What is the InChIKey of (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one?
The InChIKey is OVRRNHAPYRWBNL-WQLSENKSSA-N. The full InChI is InChI=1S/C15H10O3S/c16-10-6-7-11(17)15-13(10)14(18)12(19-15)8-9-4-2-1-3-5-9/h1-8,16-17H/b12-8-.
What are the key properties of (2Z)-2-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one?
(2Z)-2-benzylidene-4,7-dihydroxy-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-benzylidene-4,7-dihydroxy-1-benzothiophen-3-one is sourced from PubChem (CID 11715981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).