3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium

C20H16NS+ — CID 101000409

IUPAC3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2ccc3ccccc3c2)sc2ccccc21
InChIInChI=1S/C20H16NS/c1-21-18-8-4-5-9-19(18)22-20(21)13-11-15-10-12-16-6-2-3-7-17(16)14-15/h2-14H,1H3/q+1/b13-11+
InChIKeyPNZFNLBNRYQBDD-ACCUITESSA-N
MW302.42 g/mol
LogP5.05
Rot. Bonds2

About 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium

3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium (PubChem CID 101000409) has the molecular formula C20H16NS+ and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
PubChem CID101000409
Molecular FormulaC20H16NS+
Molecular Weight302.42 g/mol
Exact Mass302.10
IUPAC Name3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2ccc3ccccc3c2)sc2ccccc21
InChIInChI=1S/C20H16NS/c1-21-18-8-4-5-9-19(18)22-20(21)13-11-15-10-12-16-6-2-3-7-17(16)14-15/h2-14H,1H3/q+1/b13-11+
InChIKeyPNZFNLBNRYQBDD-ACCUITESSA-N
XLogP5.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
2-[(E)-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]naphthalene
CID 20801533
2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium
CID 11720739
N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide
CID 171378726
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 170838443
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium (CID 101000409) is 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium is C[n+]1c(/C=C/c2ccc3ccccc3c2)sc2ccccc21.
What is the InChIKey of 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium?
The InChIKey is PNZFNLBNRYQBDD-ACCUITESSA-N. The full InChI is InChI=1S/C20H16NS/c1-21-18-8-4-5-9-19(18)22-20(21)13-11-15-10-12-16-6-2-3-7-17(16)14-15/h2-14H,1H3/q+1/b13-11+.
What are the key properties of 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium?
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium has a molecular weight of 302.42 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 101000409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).