(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C24H20N2O2S2 — CID 11235829

IUPAC(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C\C2=C([O-])/C(=C/c3sc4ccccc4[n+]3CC)C2=O)Sc2ccccc21
InChIInChI=1S/C24H20N2O2S2/c1-3-25-17-9-5-7-11-19(17)29-21(25)13-15-23(27)16(24(15)28)14-22-26(4-2)18-10-6-8-12-20(18)30-22/h5-14H,3-4H2,1-2H3
InChIKeyQGPLEIXNDHGZCL-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.26
Rot. Bonds4

About (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 11235829) has the molecular formula C24H20N2O2S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID11235829
Molecular FormulaC24H20N2O2S2
Molecular Weight432.57 g/mol
Exact Mass432.10
IUPAC Name(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C\C2=C([O-])/C(=C/c3sc4ccccc4[n+]3CC)C2=O)Sc2ccccc21
InChIInChI=1S/C24H20N2O2S2/c1-3-25-17-9-5-7-11-19(17)29-21(25)13-15-23(27)16(24(15)28)14-22-26(4-2)18-10-6-8-12-20(18)30-22/h5-14H,3-4H2,1-2H3
InChIKeyQGPLEIXNDHGZCL-UHFFFAOYSA-N
XLogP4.26
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 15962476
3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
CID 75627980
(2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole
CID 21427904
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
CID 67743863
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 6433197
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;ethyl sulfate
CID 5484836
3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
CID 15962888
(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide
CID 44669242
(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one
CID 153467515
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 11235829) is (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCN1/C(=C\C2=C([O-])/C(=C/c3sc4ccccc4[n+]3CC)C2=O)Sc2ccccc21.
What is the InChIKey of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is QGPLEIXNDHGZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S2/c1-3-25-17-9-5-7-11-19(17)29-21(25)13-15-23(27)16(24(15)28)14-22-26(4-2)18-10-6-8-12-20(18)30-22/h5-14H,3-4H2,1-2H3.
What are the key properties of (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 432.57 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 11235829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).