(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

C25H20N2O3S2 — CID 15962476

IUPAC(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
SMILESCCN1/C(=C/C2=C([O-])/C(=C/c3sc4ccccc4[n+]3CC)C(=O)C2=O)Sc2ccccc21
InChIInChI=1S/C25H20N2O3S2/c1-3-26-17-9-5-7-11-19(17)31-21(26)13-15-23(28)16(25(30)24(15)29)14-22-27(4-2)18-10-6-8-12-20(18)32-22/h5-14H,3-4H2,1-2H3
InChIKeyFMHOQQJZROLMAX-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.83
Rot. Bonds4

About (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

(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 (PubChem CID 15962476) has the molecular formula C25H20N2O3S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15962476
Molecular FormulaC25H20N2O3S2
Molecular Weight460.58 g/mol
Exact Mass460.09
IUPAC Name(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
SMILESCCN1/C(=C/C2=C([O-])/C(=C/c3sc4ccccc4[n+]3CC)C(=O)C2=O)Sc2ccccc21
InChIInChI=1S/C25H20N2O3S2/c1-3-26-17-9-5-7-11-19(17)31-21(26)13-15-23(28)16(25(30)24(15)29)14-22-27(4-2)18-10-6-8-12-20(18)32-22/h5-14H,3-4H2,1-2H3
InChIKeyFMHOQQJZROLMAX-UHFFFAOYSA-N
XLogP3.83
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(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
(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
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1/C(=C/C2=C([O-])/C(=C/c3sc4ccccc4[n+]3CC)C(=O)C2=O)Sc2ccccc21.
What is the InChIKey of (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?
The InChIKey is FMHOQQJZROLMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S2/c1-3-26-17-9-5-7-11-19(17)31-21(26)13-15-23(28)16(25(30)24(15)29)14-22-27(4-2)18-10-6-8-12-20(18)32-22/h5-14H,3-4H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 460.58 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15962476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).