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

C26H16O5S2 — CID 20643597

IUPAC(2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one
SMILESCC1=C(/C=C2/C(=O)c3cc4ccccc4cc3S2(=O)=O)S(=O)(=O)c2cc3ccccc3cc21
InChIInChI=1S/C26H16O5S2/c1-15-20-10-16-6-2-4-8-18(16)12-23(20)32(28,29)22(15)14-25-26(27)21-11-17-7-3-5-9-19(17)13-24(21)33(25,30)31/h2-14H,1H3/b25-14-
InChIKeyCLZKZROJKKFRAT-QFEZKATASA-N
MW472.54 g/mol
LogP5.07
Rot. Bonds1

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

(2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one (PubChem CID 20643597) 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[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one
PubChem CID20643597
Molecular FormulaC26H16O5S2
Molecular Weight472.54 g/mol
Exact Mass472.04
IUPAC Name(2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one
SMILESCC1=C(/C=C2/C(=O)c3cc4ccccc4cc3S2(=O)=O)S(=O)(=O)c2cc3ccccc3cc21
InChIInChI=1S/C26H16O5S2/c1-15-20-10-16-6-2-4-8-18(16)12-23(20)32(28,29)22(15)14-25-26(27)21-11-17-7-3-5-9-19(17)13-24(21)33(25,30)31/h2-14H,1H3/b25-14-
InChIKeyCLZKZROJKKFRAT-QFEZKATASA-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'}

Analyze (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-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

2-(7-Oxobenzo[a]phenalen-3-yl)sulfinylacetic acid
CID 226105
14H-anthra[2,1,9-mna]thioxanthen-14-one
CID 85358
2-(1-oxonaphtho[2,1-b]thien-2(1H)-ylidene)naphtho[2,1-b]thiophen-1(2H)-one
CID 3000710
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
9,10-Anthracenedione, 1,5-bis[(4-methylphenyl)thio]-
CID 11004910
Ethanone, 1-[4-(methylsulfonyl)-1-naphthalenyl]-
CID 640905
12H-Benzo[b]thioxanthen-12-one
CID 621739
3,3'-Thiobis(7H-benz(de)anthracen-7-one)
CID 66497
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
Naphtho[2,3-b]thiophene-2,3-dione
CID 13834855

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one?
The IUPAC name of (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one (CID 20643597) is (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one.
What is the SMILES notation for (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one?
The canonical SMILES for (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one is CC1=C(/C=C2/C(=O)c3cc4ccccc4cc3S2(=O)=O)S(=O)(=O)c2cc3ccccc3cc21.
What is the InChIKey of (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one?
The InChIKey is CLZKZROJKKFRAT-QFEZKATASA-N. The full InChI is InChI=1S/C26H16O5S2/c1-15-20-10-16-6-2-4-8-18(16)12-23(20)32(28,29)22(15)14-25-26(27)21-11-17-7-3-5-9-19(17)13-24(21)33(25,30)31/h2-14H,1H3/b25-14-.
What are the key properties of (2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one?
(2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][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[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one is sourced from PubChem (CID 20643597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).