2-(3-bromophenyl)-1,3-benzothiazole

C13H8BrNS — CID 6382460

IUPAC2-(3-bromophenyl)-1,3-benzothiazole
SMILESBrc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H8BrNS/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
InChIKeyXCMGDNMMLIJSQA-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.73
Rot. Bonds1

About 2-(3-bromophenyl)-1,3-benzothiazole

2-(3-bromophenyl)-1,3-benzothiazole (PubChem CID 6382460) has the molecular formula C13H8BrNS and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-1,3-benzothiazole
PubChem CID6382460
Molecular FormulaC13H8BrNS
Molecular Weight290.19 g/mol
Exact Mass288.96
IUPAC Name2-(3-bromophenyl)-1,3-benzothiazole
SMILESBrc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H8BrNS/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
InChIKeyXCMGDNMMLIJSQA-UHFFFAOYSA-N
XLogP4.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-bromophenyl)-1,3-benzothiazole (CID 6382460) is 2-(3-bromophenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-bromophenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-bromophenyl)-1,3-benzothiazole is Brc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(3-bromophenyl)-1,3-benzothiazole?
The InChIKey is XCMGDNMMLIJSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNS/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H.
What are the key properties of 2-(3-bromophenyl)-1,3-benzothiazole?
2-(3-bromophenyl)-1,3-benzothiazole has a molecular weight of 290.19 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1,3-benzothiazole is sourced from PubChem (CID 6382460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).