6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole

C14H10BrNOS — CID 54544010

IUPAC6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole
SMILESCOc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIInChI=1S/C14H10BrNOS/c1-17-11-5-2-9(3-6-11)14-12-7-4-10(15)8-13(12)18-16-14/h2-8H,1H3
InChIKeyZFGXDVPXHSPBPP-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.73
Rot. Bonds2

About 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole

6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole (PubChem CID 54544010) has the molecular formula C14H10BrNOS and a molecular weight of 320.21 g/mol. Its IUPAC name is 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole.

Molecular Properties

Compound Name6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole
PubChem CID54544010
Molecular FormulaC14H10BrNOS
Molecular Weight320.21 g/mol
Exact Mass318.97
IUPAC Name6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole
SMILESCOc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIInChI=1S/C14H10BrNOS/c1-17-11-5-2-9(3-6-11)14-12-7-4-10(15)8-13(12)18-16-14/h2-8H,1H3
InChIKeyZFGXDVPXHSPBPP-UHFFFAOYSA-N
XLogP4.73
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole?
The IUPAC name of 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole (CID 54544010) is 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole.
What is the SMILES notation for 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole?
The canonical SMILES for 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole is COc1ccc(-c2nsc3cc(Br)ccc23)cc1.
What is the InChIKey of 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole?
The InChIKey is ZFGXDVPXHSPBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNOS/c1-17-11-5-2-9(3-6-11)14-12-7-4-10(15)8-13(12)18-16-14/h2-8H,1H3.
What are the key properties of 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole?
6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole has a molecular weight of 320.21 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-methoxyphenyl)-1,2-benzothiazole is sourced from PubChem (CID 54544010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).