3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole

C14H10BrNOS — CID 54037655

IUPAC3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole
SMILESCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C14H10BrNOS/c1-17-11-6-7-12-13(8-11)18-16-14(12)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKeyLKCRONLALICBKH-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.73
Rot. Bonds2

About 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole

3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole (PubChem CID 54037655) has the molecular formula C14H10BrNOS and a molecular weight of 320.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole
PubChem CID54037655
Molecular FormulaC14H10BrNOS
Molecular Weight320.21 g/mol
Exact Mass318.97
IUPAC Name3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole
SMILESCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C14H10BrNOS/c1-17-11-6-7-12-13(8-11)18-16-14(12)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKeyLKCRONLALICBKH-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 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole?
The IUPAC name of 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole (CID 54037655) is 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole.
What is the SMILES notation for 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole?
The canonical SMILES for 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole is COc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole?
The InChIKey is LKCRONLALICBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNOS/c1-17-11-6-7-12-13(8-11)18-16-14(12)9-2-4-10(15)5-3-9/h2-8H,1H3.
What are the key properties of 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole?
3-(4-bromophenyl)-6-methoxy-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 3-(4-bromophenyl)-6-methoxy-1,2-benzothiazole is sourced from PubChem (CID 54037655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).