2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium

C35H31N2OS2+ — CID 21131430

IUPAC2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium
SMILESCCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CCOc2ccc3ccccc3c2)Sc2ccccc21
InChIInChI=1S/C35H31N2OS2/c1-2-36-30-16-10-12-18-32(30)39-34(36)20-6-4-3-5-7-21-35-37(31-17-11-13-19-33(31)40-35)24-25-38-29-23-22-27-14-8-9-15-28(27)26-29/h3-23,26H,2,24-25H2,1H3/q+1
InChIKeyZFRLFPDBXFDRDQ-UHFFFAOYSA-N
MW559.78 g/mol
LogP9.02
Rot. Bonds9

About 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium

2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium (PubChem CID 21131430) has the molecular formula C35H31N2OS2+ and a molecular weight of 559.78 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium
PubChem CID21131430
Molecular FormulaC35H31N2OS2+
Molecular Weight559.78 g/mol
Exact Mass559.19
IUPAC Name2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium
SMILESCCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CCOc2ccc3ccccc3c2)Sc2ccccc21
InChIInChI=1S/C35H31N2OS2/c1-2-36-30-16-10-12-18-32(30)39-34(36)20-6-4-3-5-7-21-35-37(31-17-11-13-19-33(31)40-35)24-25-38-29-23-22-27-14-8-9-15-28(27)26-29/h3-23,26H,2,24-25H2,1H3/q+1
InChIKeyZFRLFPDBXFDRDQ-UHFFFAOYSA-N
XLogP9.02
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 59.02
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'}

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Related Compounds

Sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate
CID 44341002
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-dipropylpropan-1-amine;hydrate;hydrochloride
CID 49860295
2-[(E)-2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrate;hydrochloride
CID 49860315
N-[2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethyl]-N-butylbutan-1-amine;hydrate;hydrochloride
CID 49860326
N-[3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrate;hydrochloride
CID 49860329
3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride
CID 49860336
2-[(E)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrate;hydrochloride
CID 49860337
3-[4-(1,3-benzothiazol-2-yl)phenoxy]-N,N-dipropylpropan-1-amine;hydrate;hydrochloride
CID 49860338
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylbutan-1-amine;hydrate;hydrochloride
CID 49860342
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-dipropylbutan-1-amine;hydrate;hydrochloride
CID 49860343
N,N-dimethyl-4-[(E)-2-[3-(4-phenoxybutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57392730

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium (CID 21131430) is 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium is CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CCOc2ccc3ccccc3c2)Sc2ccccc21.
What is the InChIKey of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
The InChIKey is ZFRLFPDBXFDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2OS2/c1-2-36-30-16-10-12-18-32(30)39-34(36)20-6-4-3-5-7-21-35-37(31-17-11-13-19-33(31)40-35)24-25-38-29-23-22-27-14-8-9-15-28(27)26-29/h3-23,26H,2,24-25H2,1H3/q+1.
What are the key properties of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium?
2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium has a molecular weight of 559.78 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 21131430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).