2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline

C13H7Cl3N2S — CID 82830212

IUPAC2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
SMILESNc1c(Cl)cc(-c2nc3cc(Cl)ccc3s2)cc1Cl
InChIInChI=1S/C13H7Cl3N2S/c14-7-1-2-11-10(5-7)18-13(19-11)6-3-8(15)12(17)9(16)4-6/h1-5H,17H2
InChIKeyXNNNSIYNLPHTIM-UHFFFAOYSA-N
MW329.64 g/mol
LogP5.51
Rot. Bonds1

About 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline

2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline (PubChem CID 82830212) has the molecular formula C13H7Cl3N2S and a molecular weight of 329.64 g/mol. Its IUPAC name is 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
PubChem CID82830212
Molecular FormulaC13H7Cl3N2S
Molecular Weight329.64 g/mol
Exact Mass327.94
IUPAC Name2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
SMILESNc1c(Cl)cc(-c2nc3cc(Cl)ccc3s2)cc1Cl
InChIInChI=1S/C13H7Cl3N2S/c14-7-1-2-11-10(5-7)18-13(19-11)6-3-8(15)12(17)9(16)4-6/h1-5H,17H2
InChIKeyXNNNSIYNLPHTIM-UHFFFAOYSA-N
XLogP5.51
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.64
LogP ≤ 55.51
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 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline (CID 82830212) is 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline is Nc1c(Cl)cc(-c2nc3cc(Cl)ccc3s2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is XNNNSIYNLPHTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2S/c14-7-1-2-11-10(5-7)18-13(19-11)6-3-8(15)12(17)9(16)4-6/h1-5H,17H2.
What are the key properties of 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline?
2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 329.64 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 82830212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).