2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide

C16H13ClINS — CID 54604878

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(Cl)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C16H13ClNS.HI/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12;/h2-11H,1H3;1H/q+1;/p-1/b11-8+;
InChIKeyQUDXHZHAWBZDDO-YGCVIUNWSA-M
MW413.71 g/mol
LogP1.55
Rot. Bonds2

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide

2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 54604878) has the molecular formula C16H13ClINS and a molecular weight of 413.71 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID54604878
Molecular FormulaC16H13ClINS
Molecular Weight413.71 g/mol
Exact Mass412.95
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(Cl)cc2)sc2ccccc21.[I-]
InChIInChI=1S/C16H13ClNS.HI/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12;/h2-11H,1H3;1H/q+1;/p-1/b11-8+;
InChIKeyQUDXHZHAWBZDDO-YGCVIUNWSA-M
XLogP1.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
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-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium
CID 164620274
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
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-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
3-methyl-2-[(E)-2-[4-(1,4,5-triphenylimidazol-2-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 169447167
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide (CID 54604878) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide is C[n+]1c(/C=C/c2ccc(Cl)cc2)sc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is QUDXHZHAWBZDDO-YGCVIUNWSA-M. The full InChI is InChI=1S/C16H13ClNS.HI/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12;/h2-11H,1H3;1H/q+1;/p-1/b11-8+;.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 413.71 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 54604878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).