(2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one

C26H16O5S2 — CID 20643598

IUPAC(2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
SMILESCC1=C(/C=C2/C(=O)c3ccc4ccccc4c3S2(=O)=O)S(=O)(=O)c2c1ccc1ccccc21
InChIInChI=1S/C26H16O5S2/c1-15-18-12-10-16-6-2-4-8-19(16)25(18)32(28,29)22(15)14-23-24(27)21-13-11-17-7-3-5-9-20(17)26(21)33(23,30)31/h2-14H,1H3/b23-14-
InChIKeyVKKFTOISQGPIKU-UCQKPKSFSA-N
MW472.54 g/mol
LogP5.07
Rot. Bonds1

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

(2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one (PubChem CID 20643598) has the molecular formula C26H16O5S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
PubChem CID20643598
Molecular FormulaC26H16O5S2
Molecular Weight472.54 g/mol
Exact Mass472.04
IUPAC Name(2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
SMILESCC1=C(/C=C2/C(=O)c3ccc4ccccc4c3S2(=O)=O)S(=O)(=O)c2c1ccc1ccccc21
InChIInChI=1S/C26H16O5S2/c1-15-18-12-10-16-6-2-4-8-19(16)25(18)32(28,29)22(15)14-23-24(27)21-13-11-17-7-3-5-9-20(17)26(21)33(23,30)31/h2-14H,1H3/b23-14-
InChIKeyVKKFTOISQGPIKU-UCQKPKSFSA-N
XLogP5.07
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 830498
1,1-Dioxo-2-phenylbenzo[h]thiochromen-4-one
CID 155529320
Naphtho[2,1-b]thiophen-1(2H)-one, 2-(1-oxonaphtho[2,1-b]thien-2(1H)-ylidene)-
CID 77608
7-(4-Methylpent-3-enyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
CID 90050492
Anthra(2,1-b)thiophene-6,11-dione, 1,2,5,5a,11a,11b-hexahydro-4-methyl-11a-((phenylmethyl)sulfinyl)-, 3,3-dioxide
CID 3079337
1-(2-Naphthyl)-2-tosylethanone
CID 958588
AC1Mellb
CID 2857248
3-((4-Methylphenyl)sulfonyl)-1-(2-naphthyl)-1-propanone
CID 5061271
5-(6-Oxofluorantheno(3,2-b)thiophen-5(6H)-ylidene)fluorantheno(3,2-b)thiophen-6(5H)-one
CID 92029857
Benzo[g][1]benzothiole-2,3-dione
CID 85837961
Anthrathiophenedione
CID 129759925

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
The IUPAC name of (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one (CID 20643598) is (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one.
What is the SMILES notation for (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
The canonical SMILES for (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one is CC1=C(/C=C2/C(=O)c3ccc4ccccc4c3S2(=O)=O)S(=O)(=O)c2c1ccc1ccccc21.
What is the InChIKey of (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
The InChIKey is VKKFTOISQGPIKU-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H16O5S2/c1-15-18-12-10-16-6-2-4-8-19(16)25(18)32(28,29)22(15)14-23-24(27)21-13-11-17-7-3-5-9-20(17)26(21)33(23,30)31/h2-14H,1H3/b23-14-.
What are the key properties of (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
(2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one has a molecular weight of 472.54 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one is sourced from PubChem (CID 20643598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).