N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine

C18H12BrN3OS — CID 59326883

IUPACN-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESBrc1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12BrN3OS/c19-14-4-3-11-20-17(14)23-13-9-7-12(8-10-13)21-18-22-15-5-1-2-6-16(15)24-18/h1-11H,(H,21,22)
InChIKeyIPQZJGKNJAJYKR-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.99
Rot. Bonds4

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

N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59326883) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59326883
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC NameN-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESBrc1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12BrN3OS/c19-14-4-3-11-20-17(14)23-13-9-7-12(8-10-13)21-18-22-15-5-1-2-6-16(15)24-18/h1-11H,(H,21,22)
InChIKeyIPQZJGKNJAJYKR-UHFFFAOYSA-N
XLogP5.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59326883) is N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine is Brc1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is IPQZJGKNJAJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c19-14-4-3-11-20-17(14)23-13-9-7-12(8-10-13)21-18-22-15-5-1-2-6-16(15)24-18/h1-11H,(H,21,22).
What are the key properties of N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 398.29 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59326883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).