3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium

C27H20NS+ — CID 132514178

IUPAC3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C/c2ccc3ccc4cccc5ccc2c3c45)sc2ccccc21
InChIInChI=1S/C27H20NS/c1-2-28-23-8-3-4-9-24(23)29-25(28)17-15-18-10-11-21-13-12-19-6-5-7-20-14-16-22(18)27(21)26(19)20/h3-17H,2H2,1H3/q+1/b17-15+
InChIKeyOBVXXNDYTQJBOR-BMRADRMJSA-N
MW390.53 g/mol
LogP7.28
Rot. Bonds3

About 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium

3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium (PubChem CID 132514178) has the molecular formula C27H20NS+ and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
PubChem CID132514178
Molecular FormulaC27H20NS+
Molecular Weight390.53 g/mol
Exact Mass390.13
IUPAC Name3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C/c2ccc3ccc4cccc5ccc2c3c45)sc2ccccc21
InChIInChI=1S/C27H20NS/c1-2-28-23-8-3-4-9-24(23)29-25(28)17-15-18-10-11-21-13-12-19-6-5-7-20-14-16-22(18)27(21)26(19)20/h3-17H,2H2,1H3/q+1/b17-15+
InChIKeyOBVXXNDYTQJBOR-BMRADRMJSA-N
XLogP7.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
CID 58601261
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid
CID 5477220
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
1-[(E)-2-anthracen-9-ylethenyl]pyrene
CID 102439773
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 161189474
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide
CID 67571245
1-[2-(2-chlorophenyl)ethenyl]pyrene
CID 71329845

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium (CID 132514178) is 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C/c2ccc3ccc4cccc5ccc2c3c45)sc2ccccc21.
What is the InChIKey of 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium?
The InChIKey is OBVXXNDYTQJBOR-BMRADRMJSA-N. The full InChI is InChI=1S/C27H20NS/c1-2-28-23-8-3-4-9-24(23)29-25(28)17-15-18-10-11-21-13-12-19-6-5-7-20-14-16-22(18)27(21)26(19)20/h3-17H,2H2,1H3/q+1/b17-15+.
What are the key properties of 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium?
3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium has a molecular weight of 390.53 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 132514178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).