3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid

C16H15ClNO4S+ — CID 126957470

IUPAC3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
SMILESC[n+]1c(/C=C/c2ccccc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C16H14NS.ClHO4/c1-17-14-9-5-6-10-15(14)18-16(17)12-11-13-7-3-2-4-8-13;2-1(3,4)5/h2-12H,1H3;(H,2,3,4,5)/q+1;/b12-11+;
InChIKeyOHIUADVCTIRCAV-CALJPSDSSA-N
MW352.82 g/mol
LogP-0.23
Rot. Bonds2

About 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid

3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid (PubChem CID 126957470) has the molecular formula C16H15ClNO4S+ and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
PubChem CID126957470
Molecular FormulaC16H15ClNO4S+
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC Name3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
SMILESC[n+]1c(/C=C/c2ccccc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C16H14NS.ClHO4/c1-17-14-9-5-6-10-15(14)18-16(17)12-11-13-7-3-2-4-8-13;2-1(3,4)5/h2-12H,1H3;(H,2,3,4,5)/q+1;/b12-11+;
InChIKeyOHIUADVCTIRCAV-CALJPSDSSA-N
XLogP-0.23
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528
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
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 170838443
2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride
CID 70617496

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid?
The IUPAC name of 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid (CID 126957470) is 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid.
What is the SMILES notation for 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid?
The canonical SMILES for 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid is C[n+]1c(/C=C/c2ccccc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid?
The InChIKey is OHIUADVCTIRCAV-CALJPSDSSA-N. The full InChI is InChI=1S/C16H14NS.ClHO4/c1-17-14-9-5-6-10-15(14)18-16(17)12-11-13-7-3-2-4-8-13;2-1(3,4)5/h2-12H,1H3;(H,2,3,4,5)/q+1;/b12-11+;.
What are the key properties of 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid?
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid has a molecular weight of 352.82 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid is sourced from PubChem (CID 126957470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).