4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline

C16H16N2S — CID 174784632

IUPAC4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline
SMILESCN1c2ccccc2SC1C=Cc1ccc(N)cc1
InChIInChI=1S/C16H16N2S/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12/h2-11,16H,17H2,1H3
InChIKeyNMPIMHCLTMJSLI-UHFFFAOYSA-N
MW268.39 g/mol
LogP3.85
Rot. Bonds2

About 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline

4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline (PubChem CID 174784632) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline
PubChem CID174784632
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline
SMILESCN1c2ccccc2SC1C=Cc1ccc(N)cc1
InChIInChI=1S/C16H16N2S/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12/h2-11,16H,17H2,1H3
InChIKeyNMPIMHCLTMJSLI-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline?
The IUPAC name of 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline (CID 174784632) is 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline.
What is the SMILES notation for 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline?
The canonical SMILES for 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline is CN1c2ccccc2SC1C=Cc1ccc(N)cc1.
What is the InChIKey of 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline?
The InChIKey is NMPIMHCLTMJSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12/h2-11,16H,17H2,1H3.
What are the key properties of 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline?
4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline has a molecular weight of 268.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 174784632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).