7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole

C22H19N2O4S2+ — CID 1179729

IUPAC7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCC(=Cc1sc2cc3c(cc2[n+]1C)OCO3)C=C1Sc2cc3c(cc2N1C)OCO3
InChIInChI=1S/C22H19N2O4S2/c1-12(4-21-23(2)13-6-15-17(27-10-25-15)8-19(13)29-21)5-22-24(3)14-7-16-18(28-11-26-16)9-20(14)30-22/h4-9H,10-11H2,1-3H3/q+1
InChIKeyPXYAITVPBPIRPB-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.67
Rot. Bonds2

About 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole

7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 1179729) has the molecular formula C22H19N2O4S2+ and a molecular weight of 439.54 g/mol. Its IUPAC name is 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID1179729
Molecular FormulaC22H19N2O4S2+
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCC(=Cc1sc2cc3c(cc2[n+]1C)OCO3)C=C1Sc2cc3c(cc2N1C)OCO3
InChIInChI=1S/C22H19N2O4S2/c1-12(4-21-23(2)13-6-15-17(27-10-25-15)8-19(13)29-21)5-22-24(3)14-7-16-18(28-11-26-16)9-20(14)30-22/h4-9H,10-11H2,1-3H3/q+1
InChIKeyPXYAITVPBPIRPB-UHFFFAOYSA-N
XLogP4.67
TPSA44.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 1179729) is 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole is CC(=Cc1sc2cc3c(cc2[n+]1C)OCO3)C=C1Sc2cc3c(cc2N1C)OCO3.
What is the InChIKey of 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is PXYAITVPBPIRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O4S2/c1-12(4-21-23(2)13-6-15-17(27-10-25-15)8-19(13)29-21)5-22-24(3)14-7-16-18(28-11-26-16)9-20(14)30-22/h4-9H,10-11H2,1-3H3/q+1.
What are the key properties of 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 439.54 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 1179729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).