2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole

C14H11BrN2OS — CID 104631389

IUPAC2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole
SMILESBrCc1ccc(OCc2nc3ccccc3s2)cn1
InChIInChI=1S/C14H11BrN2OS/c15-7-10-5-6-11(8-16-10)18-9-14-17-12-3-1-2-4-13(12)19-14/h1-6,8H,7,9H2
InChIKeyRPOPTOGHXGRQNX-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.17
Rot. Bonds4

About 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole

2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole (PubChem CID 104631389) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole
PubChem CID104631389
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole
SMILESBrCc1ccc(OCc2nc3ccccc3s2)cn1
InChIInChI=1S/C14H11BrN2OS/c15-7-10-5-6-11(8-16-10)18-9-14-17-12-3-1-2-4-13(12)19-14/h1-6,8H,7,9H2
InChIKeyRPOPTOGHXGRQNX-UHFFFAOYSA-N
XLogP4.17
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
CID 104631391
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
CID 104631366
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
2-(bromomethyl)-5-[(5-ethylthiophen-2-yl)methoxy]pyridine
CID 79800580

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole (CID 104631389) is 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole is BrCc1ccc(OCc2nc3ccccc3s2)cn1.
What is the InChIKey of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole?
The InChIKey is RPOPTOGHXGRQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-7-10-5-6-11(8-16-10)18-9-14-17-12-3-1-2-4-13(12)19-14/h1-6,8H,7,9H2.
What are the key properties of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole?
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole has a molecular weight of 335.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 104631389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).