(2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one

C25H14O6S2 — CID 59952284

IUPAC(2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C/C2=C(O)c3c(ccc4ccccc34)S2(=O)=O)S(=O)(=O)c2ccc3ccccc3c21
InChIInChI=1S/C25H14O6S2/c26-24-20(32(28,29)18-11-9-14-5-1-3-7-16(14)22(18)24)13-21-25(27)23-17-8-4-2-6-15(17)10-12-19(23)33(21,30)31/h1-13,26H/b21-13-
InChIKeyCHGQVFZIQNSFJE-BKUYFWCQSA-N
MW474.52 g/mol
LogP4.56
Rot. Bonds1

About (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one

(2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one (PubChem CID 59952284) has the molecular formula C25H14O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one
PubChem CID59952284
Molecular FormulaC25H14O6S2
Molecular Weight474.52 g/mol
Exact Mass474.02
IUPAC Name(2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C/C2=C(O)c3c(ccc4ccccc34)S2(=O)=O)S(=O)(=O)c2ccc3ccccc3c21
InChIInChI=1S/C25H14O6S2/c26-24-20(32(28,29)18-11-9-14-5-1-3-7-16(14)22(18)24)13-21-25(27)23-17-8-4-2-6-15(17)10-12-19(23)33(21,30)31/h1-13,26H/b21-13-
InChIKeyCHGQVFZIQNSFJE-BKUYFWCQSA-N
XLogP4.56
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12λ6,15λ6-dithiapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,13,17,19,21,23-undecaene 12,12,15,15-tetraoxide
CID 4866737
3,3-dioxobenzo[e][1,2]benzodithiol-1-one
CID 15868679
1-hydroxy-3-methyl-4,4-dioxo-N-phenylbenzo[f][1,2]benzothiazine-2-carboxamide
CID 54718441
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CID 14905308
naphtho[1,2-b][1]benzothiole 11,11-dioxide
CID 13360927
(2Z)-2-benzylidenebenzo[e][1]benzothiol-1-one
CID 791542
benzo[c]fluoren-7-one
CID 22413
1-hydroxy-2-(2-methylbut-3-en-2-yl)phenanthrene-3,4-dione
CID 68600365
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);phosphorous acid
CID 173338729
2-ethenylnaphthalene-1-sulfonic acid
CID 22239218
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
CID 10343512

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one?
The IUPAC name of (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one (CID 59952284) is (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one.
What is the SMILES notation for (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one?
The canonical SMILES for (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one is O=C1/C(=C/C2=C(O)c3c(ccc4ccccc34)S2(=O)=O)S(=O)(=O)c2ccc3ccccc3c21.
What is the InChIKey of (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one?
The InChIKey is CHGQVFZIQNSFJE-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H14O6S2/c26-24-20(32(28,29)18-11-9-14-5-1-3-7-16(14)22(18)24)13-21-25(27)23-17-8-4-2-6-15(17)10-12-19(23)33(21,30)31/h1-13,26H/b21-13-.
What are the key properties of (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one?
(2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one has a molecular weight of 474.52 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-hydroxy-3,3-dioxobenzo[e][1]benzothiol-2-yl)methylidene]-3,3-dioxobenzo[e][1]benzothiol-1-one is sourced from PubChem (CID 59952284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).