3-(1,3-benzothiazol-2-yl)-4-chloroaniline

C13H9ClN2S — CID 721022

IUPAC3-(1,3-benzothiazol-2-yl)-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H9ClN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyGDZBKIWVWVAQEK-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.20
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-4-chloroaniline

3-(1,3-benzothiazol-2-yl)-4-chloroaniline (PubChem CID 721022) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-chloroaniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-chloroaniline
PubChem CID721022
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H9ClN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyGDZBKIWVWVAQEK-UHFFFAOYSA-N
XLogP4.20
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.20
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)-4-chloroaniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-chloroaniline (CID 721022) is 3-(1,3-benzothiazol-2-yl)-4-chloroaniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-chloroaniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-chloroaniline is Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-chloroaniline?
The InChIKey is GDZBKIWVWVAQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-chloroaniline?
3-(1,3-benzothiazol-2-yl)-4-chloroaniline has a molecular weight of 260.75 g/mol, XLogP of 4.20, 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)-4-chloroaniline is sourced from PubChem (CID 721022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).