2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline

C19H21N2S+ — CID 67610736

IUPAC2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline
SMILESC=Cc1sc2cccc(-c3ccccc3N)c2[n+]1CCCC
InChIInChI=1S/C19H21N2S/c1-3-5-13-21-18(4-2)22-17-12-8-10-15(19(17)21)14-9-6-7-11-16(14)20/h4,6-12H,2-3,5,13,20H2,1H3/q+1
InChIKeyKHWMJRYWVCMNME-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.88
Rot. Bonds5

About 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline

2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline (PubChem CID 67610736) has the molecular formula C19H21N2S+ and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline.

Molecular Properties

Compound Name2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline
PubChem CID67610736
Molecular FormulaC19H21N2S+
Molecular Weight309.46 g/mol
Exact Mass309.14
IUPAC Name2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline
SMILESC=Cc1sc2cccc(-c3ccccc3N)c2[n+]1CCCC
InChIInChI=1S/C19H21N2S/c1-3-5-13-21-18(4-2)22-17-12-8-10-15(19(17)21)14-9-6-7-11-16(14)20/h4,6-12H,2-3,5,13,20H2,1H3/q+1
InChIKeyKHWMJRYWVCMNME-UHFFFAOYSA-N
XLogP4.88
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline?
The IUPAC name of 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline (CID 67610736) is 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline.
What is the SMILES notation for 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline?
The canonical SMILES for 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline is C=Cc1sc2cccc(-c3ccccc3N)c2[n+]1CCCC.
What is the InChIKey of 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline?
The InChIKey is KHWMJRYWVCMNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2S/c1-3-5-13-21-18(4-2)22-17-12-8-10-15(19(17)21)14-9-6-7-11-16(14)20/h4,6-12H,2-3,5,13,20H2,1H3/q+1.
What are the key properties of 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline?
2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline has a molecular weight of 309.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2-ethenyl-1,3-benzothiazol-3-ium-4-yl)aniline is sourced from PubChem (CID 67610736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).