4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline

C15H13BrN2S — CID 10496851

IUPAC4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C15H13BrN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
InChIKeyXTXFRDAVOASSRM-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.79
Rot. Bonds2

About 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline

4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline (PubChem CID 10496851) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
PubChem CID10496851
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C15H13BrN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
InChIKeyXTXFRDAVOASSRM-UHFFFAOYSA-N
XLogP4.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline (CID 10496851) is 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The InChIKey is XTXFRDAVOASSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3.
What are the key properties of 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline has a molecular weight of 333.25 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 10496851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).