5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole

C15H12BrNOS — CID 171855020

IUPAC5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCc3ccc(Br)cc3)ccc2s1
InChIInChI=1S/C15H12BrNOS/c1-10-17-14-8-13(6-7-15(14)19-10)18-9-11-2-4-12(16)5-3-11/h2-8H,9H2,1H3
InChIKeyFCMWWVKCJKQATK-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.95
Rot. Bonds3

About 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole

5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole (PubChem CID 171855020) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole
PubChem CID171855020
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCc3ccc(Br)cc3)ccc2s1
InChIInChI=1S/C15H12BrNOS/c1-10-17-14-8-13(6-7-15(14)19-10)18-9-11-2-4-12(16)5-3-11/h2-8H,9H2,1H3
InChIKeyFCMWWVKCJKQATK-UHFFFAOYSA-N
XLogP4.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole (CID 171855020) is 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole is Cc1nc2cc(OCc3ccc(Br)cc3)ccc2s1.
What is the InChIKey of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole?
The InChIKey is FCMWWVKCJKQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c1-10-17-14-8-13(6-7-15(14)19-10)18-9-11-2-4-12(16)5-3-11/h2-8H,9H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole?
5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 334.24 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 171855020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).