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

C16H13ClNS+ — CID 5473526

IUPAC2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2ccccc2Cl)sc2ccccc21
InChIInChI=1S/C16H13ClNS/c1-18-14-8-4-5-9-15(14)19-16(18)11-10-12-6-2-3-7-13(12)17/h2-11H,1H3/q+1/b11-10+
InChIKeyLGXUCPIPLWTLIG-ZHACJKMWSA-N
MW286.81 g/mol
LogP4.55
Rot. Bonds2

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

2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 5473526) has the molecular formula C16H13ClNS+ and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID5473526
Molecular FormulaC16H13ClNS+
Molecular Weight286.81 g/mol
Exact Mass286.05
IUPAC Name2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2ccccc2Cl)sc2ccccc21
InChIInChI=1S/C16H13ClNS/c1-18-14-8-4-5-9-15(14)19-16(18)11-10-12-6-2-3-7-13(12)17/h2-11H,1H3/q+1/b11-10+
InChIKeyLGXUCPIPLWTLIG-ZHACJKMWSA-N
XLogP4.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium (CID 5473526) is 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium is C[n+]1c(/C=C/c2ccccc2Cl)sc2ccccc21.
What is the InChIKey of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is LGXUCPIPLWTLIG-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13ClNS/c1-18-14-8-4-5-9-15(14)19-16(18)11-10-12-6-2-3-7-13(12)17/h2-11H,1H3/q+1/b11-10+.
What are the key properties of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 286.81 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 5473526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).