6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole

C17H15BrClNOS — CID 22313903

IUPAC6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole
SMILESClc1ccc(-c2nsc3cc(OCCCCBr)ccc23)cc1
InChIInChI=1S/C17H15BrClNOS/c18-9-1-2-10-21-14-7-8-15-16(11-14)22-20-17(15)12-3-5-13(19)6-4-12/h3-8,11H,1-2,9-10H2
InChIKeyRISFJWFOTAFNIP-UHFFFAOYSA-N
MW396.74 g/mol
LogP6.17
Rot. Bonds6

About 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole

6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole (PubChem CID 22313903) has the molecular formula C17H15BrClNOS and a molecular weight of 396.74 g/mol. Its IUPAC name is 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole.

Molecular Properties

Compound Name6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole
PubChem CID22313903
Molecular FormulaC17H15BrClNOS
Molecular Weight396.74 g/mol
Exact Mass394.97
IUPAC Name6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole
SMILESClc1ccc(-c2nsc3cc(OCCCCBr)ccc23)cc1
InChIInChI=1S/C17H15BrClNOS/c18-9-1-2-10-21-14-7-8-15-16(11-14)22-20-17(15)12-3-5-13(19)6-4-12/h3-8,11H,1-2,9-10H2
InChIKeyRISFJWFOTAFNIP-UHFFFAOYSA-N
XLogP6.17
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.74
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole?
The IUPAC name of 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole (CID 22313903) is 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole.
What is the SMILES notation for 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole?
The canonical SMILES for 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole is Clc1ccc(-c2nsc3cc(OCCCCBr)ccc23)cc1.
What is the InChIKey of 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole?
The InChIKey is RISFJWFOTAFNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNOS/c18-9-1-2-10-21-14-7-8-15-16(11-14)22-20-17(15)12-3-5-13(19)6-4-12/h3-8,11H,1-2,9-10H2.
What are the key properties of 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole?
6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole has a molecular weight of 396.74 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutoxy)-3-(4-chlorophenyl)-1,2-benzothiazole is sourced from PubChem (CID 22313903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).