1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone

C19H11BrN2O2S — CID 59326775

IUPAC1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H11BrN2O2S/c20-14-4-3-11-21-18(14)24-13-9-7-12(8-10-13)17(23)19-22-15-5-1-2-6-16(15)25-19/h1-11H
InChIKeyXQKRAHFJVXMWPR-UHFFFAOYSA-N
MW411.28 g/mol
LogP5.48
Rot. Bonds4

About 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone

1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone (PubChem CID 59326775) has the molecular formula C19H11BrN2O2S and a molecular weight of 411.28 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone
PubChem CID59326775
Molecular FormulaC19H11BrN2O2S
Molecular Weight411.28 g/mol
Exact Mass409.97
IUPAC Name1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H11BrN2O2S/c20-14-4-3-11-21-18(14)24-13-9-7-12(8-10-13)17(23)19-22-15-5-1-2-6-16(15)25-19/h1-11H
InChIKeyXQKRAHFJVXMWPR-UHFFFAOYSA-N
XLogP5.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone (CID 59326775) is 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone is O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone?
The InChIKey is XQKRAHFJVXMWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2O2S/c20-14-4-3-11-21-18(14)24-13-9-7-12(8-10-13)17(23)19-22-15-5-1-2-6-16(15)25-19/h1-11H.
What are the key properties of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone?
1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone has a molecular weight of 411.28 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]methanone is sourced from PubChem (CID 59326775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).