1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium

C26H25N2S2+ — CID 54544764

IUPAC1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2cc(C)c(C)cc2N1C
InChIInChI=1S/C26H25N2S2/c1-16(12-24-27(4)21-14-17(2)18(3)15-23(21)30-24)13-25-28(5)26-20-9-7-6-8-19(20)10-11-22(26)29-25/h6-15H,1-5H3/q+1
InChIKeyZFTIPYBQJUMBDF-UHFFFAOYSA-N
MW429.63 g/mol
LogP6.98
Rot. Bonds2

About 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium

1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium (PubChem CID 54544764) has the molecular formula C26H25N2S2+ and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
PubChem CID54544764
Molecular FormulaC26H25N2S2+
Molecular Weight429.63 g/mol
Exact Mass429.15
IUPAC Name1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2cc(C)c(C)cc2N1C
InChIInChI=1S/C26H25N2S2/c1-16(12-24-27(4)21-14-17(2)18(3)15-23(21)30-24)13-25-28(5)26-20-9-7-6-8-19(20)10-11-22(26)29-25/h6-15H,1-5H3/q+1
InChIKeyZFTIPYBQJUMBDF-UHFFFAOYSA-N
XLogP6.98
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6335732
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
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
1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6914374
2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
CID 21119115
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6912105
3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
CID 71213870
1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole
CID 76639599
3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate
CID 99119905
trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 87910425
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
CID 126959698
4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 59961149

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium (CID 54544764) is 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium is CC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2cc(C)c(C)cc2N1C.
What is the InChIKey of 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The InChIKey is ZFTIPYBQJUMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2S2/c1-16(12-24-27(4)21-14-17(2)18(3)15-23(21)30-24)13-25-28(5)26-20-9-7-6-8-19(20)10-11-22(26)29-25/h6-15H,1-5H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium has a molecular weight of 429.63 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 54544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).