1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole

C15H14BrClN2S — CID 91202224

IUPAC1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole
SMILESClc1ccc(N2SN(CCCBr)c3ccccc32)cc1
InChIInChI=1S/C15H14BrClN2S/c16-10-3-11-18-14-4-1-2-5-15(14)19(20-18)13-8-6-12(17)7-9-13/h1-2,4-9H,3,10-11H2
InChIKeyLRSWGCZNBKKMBK-UHFFFAOYSA-N
MW369.72 g/mol
LogP5.65
Rot. Bonds4

About 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole

1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole (PubChem CID 91202224) has the molecular formula C15H14BrClN2S and a molecular weight of 369.72 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole
PubChem CID91202224
Molecular FormulaC15H14BrClN2S
Molecular Weight369.72 g/mol
Exact Mass367.97
IUPAC Name1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole
SMILESClc1ccc(N2SN(CCCBr)c3ccccc32)cc1
InChIInChI=1S/C15H14BrClN2S/c16-10-3-11-18-14-4-1-2-5-15(14)19(20-18)13-8-6-12(17)7-9-13/h1-2,4-9H,3,10-11H2
InChIKeyLRSWGCZNBKKMBK-UHFFFAOYSA-N
XLogP5.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.72
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole (CID 91202224) is 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole is Clc1ccc(N2SN(CCCBr)c3ccccc32)cc1.
What is the InChIKey of 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole?
The InChIKey is LRSWGCZNBKKMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2S/c16-10-3-11-18-14-4-1-2-5-15(14)19(20-18)13-8-6-12(17)7-9-13/h1-2,4-9H,3,10-11H2.
What are the key properties of 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole?
1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole has a molecular weight of 369.72 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 91202224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).