3-(1,3-benzothiazol-2-yl)aniline

C13H10N2S — CID 720999

IUPAC3-(1,3-benzothiazol-2-yl)aniline
SMILESNc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H10N2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2
InChIKeyMKMRZZJJDIBAJF-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.55
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)aniline

3-(1,3-benzothiazol-2-yl)aniline (PubChem CID 720999) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)aniline
PubChem CID720999
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name3-(1,3-benzothiazol-2-yl)aniline
SMILESNc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H10N2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2
InChIKeyMKMRZZJJDIBAJF-UHFFFAOYSA-N
XLogP3.55
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.55
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 3-(1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)aniline (CID 720999) is 3-(1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)aniline is Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)aniline?
The InChIKey is MKMRZZJJDIBAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)aniline?
3-(1,3-benzothiazol-2-yl)aniline has a molecular weight of 226.30 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 720999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).