(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

C25H25N2O2S2+ — CID 122534805

IUPAC(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
SMILESCOc1ccc2c(c1)S/C(=C\C=C\C=C\C=C\c1sc3cc(OC)ccc3[n+]1C)N2C
InChIInChI=1S/C25H25N2O2S2/c1-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-6-5-7-9-11-25-27(2)21-15-13-19(29-4)17-23(21)31-25/h5-17H,1-4H3/q+1
InChIKeyMMMZAHPQJJKPAO-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.95
Rot. Bonds6

About (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

(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 (PubChem CID 122534805) has the molecular formula C25H25N2O2S2+ and a molecular weight of 449.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122534805
Molecular FormulaC25H25N2O2S2+
Molecular Weight449.62 g/mol
Exact Mass449.14
IUPAC Name(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
SMILESCOc1ccc2c(c1)S/C(=C\C=C\C=C\C=C\c1sc3cc(OC)ccc3[n+]1C)N2C
InChIInChI=1S/C25H25N2O2S2/c1-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-6-5-7-9-11-25-27(2)21-15-13-19(29-4)17-23(21)31-25/h5-17H,1-4H3/q+1
InChIKeyMMMZAHPQJJKPAO-UHFFFAOYSA-N
XLogP5.95
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
(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
3-methoxy-10-methylphenothiazine
CID 18761115
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
CID 59876095
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)S/C(=C\C=C\C=C\C=C\c1sc3cc(OC)ccc3[n+]1C)N2C.
What is the InChIKey of (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?
The InChIKey is MMMZAHPQJJKPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O2S2/c1-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-6-5-7-9-11-25-27(2)21-15-13-19(29-4)17-23(21)31-25/h5-17H,1-4H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 449.62 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122534805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).