(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole

C26H27N2OS2+ — CID 159020566

IUPAC(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole
SMILESCCc1ccc2c(c1)sc(/C=C/C=C/C=C/C=C1\Sc3cc(OC)ccc3N1C)[n+]2C
InChIInChI=1S/C26H27N2OS2/c1-5-19-13-15-21-23(17-19)30-25(27(21)2)11-9-7-6-8-10-12-26-28(3)22-16-14-20(29-4)18-24(22)31-26/h6-18H,5H2,1-4H3/q+1
InChIKeyJTQHLRAUSKDQDP-UHFFFAOYSA-N
MW447.65 g/mol
LogP6.51
Rot. Bonds6

About (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole

(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole (PubChem CID 159020566) has the molecular formula C26H27N2OS2+ and a molecular weight of 447.65 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole
PubChem CID159020566
Molecular FormulaC26H27N2OS2+
Molecular Weight447.65 g/mol
Exact Mass447.16
IUPAC Name(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole
SMILESCCc1ccc2c(c1)sc(/C=C/C=C/C=C/C=C1\Sc3cc(OC)ccc3N1C)[n+]2C
InChIInChI=1S/C26H27N2OS2/c1-5-19-13-15-21-23(17-19)30-25(27(21)2)11-9-7-6-8-10-12-26-28(3)22-16-14-20(29-4)18-24(22)31-26/h6-18H,5H2,1-4H3/q+1
InChIKeyJTQHLRAUSKDQDP-UHFFFAOYSA-N
XLogP6.51
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole with MolForge

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Related Compounds

(2Z)-6-methoxy-2-[(2E,4E,6E)-7-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-3-methyl-1,3-benzothiazole
CID 122534805
(2Z)-2-[(2E,4E)-5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole iodide
CID 6540448
(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
CID 90666967
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate
CID 10984469
6-methyl-2-[5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole
CID 162337950
(2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole
CID 122534573
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
(2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole
CID 122536650
(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole
CID 134116067
6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 20737271
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
CID 134101031

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole (CID 159020566) is (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole is CCc1ccc2c(c1)sc(/C=C/C=C/C=C/C=C1\Sc3cc(OC)ccc3N1C)[n+]2C.
What is the InChIKey of (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole?
The InChIKey is JTQHLRAUSKDQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2OS2/c1-5-19-13-15-21-23(17-19)30-25(27(21)2)11-9-7-6-8-10-12-26-28(3)22-16-14-20(29-4)18-24(22)31-26/h6-18H,5H2,1-4H3/q+1.
What are the key properties of (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole?
(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole has a molecular weight of 447.65 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 159020566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).