4-methoxy-3-methyl-1,2-benzothiazole

C9H9NOS — CID 58327602

IUPAC4-methoxy-3-methyl-1,2-benzothiazole
SMILESCOc1cccc2snc(C)c12
InChIInChI=1S/C9H9NOS/c1-6-9-7(11-2)4-3-5-8(9)12-10-6/h3-5H,1-2H3
InChIKeyBVEQOGCRXDBGPU-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.61
Rot. Bonds1

About 4-methoxy-3-methyl-1,2-benzothiazole

4-methoxy-3-methyl-1,2-benzothiazole (PubChem CID 58327602) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-methoxy-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name4-methoxy-3-methyl-1,2-benzothiazole
PubChem CID58327602
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-methoxy-3-methyl-1,2-benzothiazole
SMILESCOc1cccc2snc(C)c12
InChIInChI=1S/C9H9NOS/c1-6-9-7(11-2)4-3-5-8(9)12-10-6/h3-5H,1-2H3
InChIKeyBVEQOGCRXDBGPU-UHFFFAOYSA-N
XLogP2.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-1,2-benzothiazole?
The IUPAC name of 4-methoxy-3-methyl-1,2-benzothiazole (CID 58327602) is 4-methoxy-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 4-methoxy-3-methyl-1,2-benzothiazole?
The canonical SMILES for 4-methoxy-3-methyl-1,2-benzothiazole is COc1cccc2snc(C)c12.
What is the InChIKey of 4-methoxy-3-methyl-1,2-benzothiazole?
The InChIKey is BVEQOGCRXDBGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6-9-7(11-2)4-3-5-8(9)12-10-6/h3-5H,1-2H3.
What are the key properties of 4-methoxy-3-methyl-1,2-benzothiazole?
4-methoxy-3-methyl-1,2-benzothiazole has a molecular weight of 179.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 58327602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).