3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole

C27H29N2S2+ — CID 123271219

IUPAC3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole
SMILESCCN1C(=CC=CC=CC=Cc2sc3ccc(C)cc3[n+]2CC)Sc2ccc(C)cc21
InChIInChI=1S/C27H29N2S2/c1-5-28-22-18-20(3)14-16-24(22)30-26(28)12-10-8-7-9-11-13-27-29(6-2)23-19-21(4)15-17-25(23)31-27/h7-19H,5-6H2,1-4H3/q+1
InChIKeyWCMARMSMJFOFHZ-UHFFFAOYSA-N
MW445.68 g/mol
LogP7.42
Rot. Bonds6

About 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole

3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole (PubChem CID 123271219) has the molecular formula C27H29N2S2+ and a molecular weight of 445.68 g/mol. Its IUPAC name is 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole
PubChem CID123271219
Molecular FormulaC27H29N2S2+
Molecular Weight445.68 g/mol
Exact Mass445.18
IUPAC Name3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole
SMILESCCN1C(=CC=CC=CC=Cc2sc3ccc(C)cc3[n+]2CC)Sc2ccc(C)cc21
InChIInChI=1S/C27H29N2S2/c1-5-28-22-18-20(3)14-16-24(22)30-26(28)12-10-8-7-9-11-13-27-29(6-2)23-19-21(4)15-17-25(23)31-27/h7-19H,5-6H2,1-4H3/q+1
InChIKeyWCMARMSMJFOFHZ-UHFFFAOYSA-N
XLogP7.42
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
CID 134108767
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-5-ol
CID 10930505
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-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide
CID 53425631
3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
CID 54462988
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide
CID 26769
1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 58637899
2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 6914181
3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
CID 2332446
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole (CID 123271219) is 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole is CCN1C(=CC=CC=CC=Cc2sc3ccc(C)cc3[n+]2CC)Sc2ccc(C)cc21.
What is the InChIKey of 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole?
The InChIKey is WCMARMSMJFOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2S2/c1-5-28-22-18-20(3)14-16-24(22)30-26(28)12-10-8-7-9-11-13-27-29(6-2)23-19-21(4)15-17-25(23)31-27/h7-19H,5-6H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole?
3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole has a molecular weight of 445.68 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 123271219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).