2-(chloromethyl)-6-methoxy-1,3-benzothiazole

C9H8ClNOS — CID 59402709

IUPAC2-(chloromethyl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(CCl)sc2c1
InChIInChI=1S/C9H8ClNOS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,5H2,1H3
InChIKeyUNJWZSNILZUIOZ-UHFFFAOYSA-N
MW213.69 g/mol
LogP3.04
Rot. Bonds2

About 2-(chloromethyl)-6-methoxy-1,3-benzothiazole

2-(chloromethyl)-6-methoxy-1,3-benzothiazole (PubChem CID 59402709) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-methoxy-1,3-benzothiazole
PubChem CID59402709
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name2-(chloromethyl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(CCl)sc2c1
InChIInChI=1S/C9H8ClNOS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,5H2,1H3
InChIKeyUNJWZSNILZUIOZ-UHFFFAOYSA-N
XLogP3.04
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-(chloromethyl)-6-methoxy-1,3-benzothiazole (CID 59402709) is 2-(chloromethyl)-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(chloromethyl)-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-(chloromethyl)-6-methoxy-1,3-benzothiazole is COc1ccc2nc(CCl)sc2c1.
What is the InChIKey of 2-(chloromethyl)-6-methoxy-1,3-benzothiazole?
The InChIKey is UNJWZSNILZUIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-6-methoxy-1,3-benzothiazole?
2-(chloromethyl)-6-methoxy-1,3-benzothiazole has a molecular weight of 213.69 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 59402709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).