5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline

C15H12BrClN2S — CID 132593424

IUPAC5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline
SMILESCc1c(Br)cc2sc(-c3ccc(Cl)c(N)c3)nc2c1C
InChIInChI=1S/C15H12BrClN2S/c1-7-8(2)14-13(6-10(7)16)20-15(19-14)9-3-4-11(17)12(18)5-9/h3-6H,18H2,1-2H3
InChIKeyHFCZAKMLOCXSNX-UHFFFAOYSA-N
MW367.70 g/mol
LogP5.58
Rot. Bonds1

About 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline

5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline (PubChem CID 132593424) has the molecular formula C15H12BrClN2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline.

Molecular Properties

Compound Name5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline
PubChem CID132593424
Molecular FormulaC15H12BrClN2S
Molecular Weight367.70 g/mol
Exact Mass365.96
IUPAC Name5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline
SMILESCc1c(Br)cc2sc(-c3ccc(Cl)c(N)c3)nc2c1C
InChIInChI=1S/C15H12BrClN2S/c1-7-8(2)14-13(6-10(7)16)20-15(19-14)9-3-4-11(17)12(18)5-9/h3-6H,18H2,1-2H3
InChIKeyHFCZAKMLOCXSNX-UHFFFAOYSA-N
XLogP5.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 55.58
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 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline?
The IUPAC name of 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline (CID 132593424) is 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline.
What is the SMILES notation for 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline?
The canonical SMILES for 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline is Cc1c(Br)cc2sc(-c3ccc(Cl)c(N)c3)nc2c1C.
What is the InChIKey of 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline?
The InChIKey is HFCZAKMLOCXSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2S/c1-7-8(2)14-13(6-10(7)16)20-15(19-14)9-3-4-11(17)12(18)5-9/h3-6H,18H2,1-2H3.
What are the key properties of 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline?
5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline has a molecular weight of 367.70 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline is sourced from PubChem (CID 132593424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).