(2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one

C23H14O6S2 — CID 22974172

IUPAC(2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1/C(=C/C2=C(O)c3ccc(-c4ccccc4)cc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H14O6S2/c24-22-16-8-4-5-9-18(16)30(26,27)20(22)13-21-23(25)17-11-10-15(12-19(17)31(21,28)29)14-6-2-1-3-7-14/h1-13,25H/b20-13-
InChIKeyKZLQQTHGNOEUSF-MOSHPQCFSA-N
MW450.49 g/mol
LogP3.92
Rot. Bonds2

About (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one

(2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 22974172) has the molecular formula C23H14O6S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID22974172
Molecular FormulaC23H14O6S2
Molecular Weight450.49 g/mol
Exact Mass450.02
IUPAC Name(2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1/C(=C/C2=C(O)c3ccc(-c4ccccc4)cc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H14O6S2/c24-22-16-8-4-5-9-18(16)30(26,27)20(22)13-21-23(25)17-11-10-15(12-19(17)31(21,28)29)14-6-2-1-3-7-14/h1-13,25H/b20-13-
InChIKeyKZLQQTHGNOEUSF-MOSHPQCFSA-N
XLogP3.92
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide
CID 40118
3-(Hydroxymethyl)-10,10-dioxothioxanthen-9-one
CID 45272087
2,2'-Sulfonylditerephthalic acid
CID 2255927
5,5-Dioxodibenzothiophene-3,7-dicarboxylic acid
CID 3564688
2-[3-(3-Hydroxy-1,1-dioxo-1-benzothiophen-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 1125802
1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophene-6-carboxylic acid
CID 82612956
2-(Benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenylethanone
CID 11755779
4-[3-[2-[6-(4-Carboxyphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid
CID 118477637
2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 140187727
2-[[3,5-Bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 176187579
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 176917298
2-(Phenylsulfonyl)terephthalic acid
CID 2835395

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 22974172) is (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one is O=C1/C(=C/C2=C(O)c3ccc(-c4ccccc4)cc3S2(=O)=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is KZLQQTHGNOEUSF-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H14O6S2/c24-22-16-8-4-5-9-18(16)30(26,27)20(22)13-21-23(25)17-11-10-15(12-19(17)31(21,28)29)14-6-2-1-3-7-14/h1-13,25H/b20-13-.
What are the key properties of (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one?
(2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 450.49 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 22974172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).