1-methyl-2-methylidene-3H-2,1-benzothiazole

C9H11NS — CID 87152524

IUPAC1-methyl-2-methylidene-3H-2,1-benzothiazole
SMILESC=S1Cc2ccccc2N1C
InChIInChI=1S/C9H11NS/c1-10-9-6-4-3-5-8(9)7-11(10)2/h3-6H,2,7H2,1H3
InChIKeyQKDORAYWULPKTP-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.25
Rot. Bonds

About 1-methyl-2-methylidene-3H-2,1-benzothiazole

1-methyl-2-methylidene-3H-2,1-benzothiazole (PubChem CID 87152524) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 1-methyl-2-methylidene-3H-2,1-benzothiazole.

Molecular Properties

Compound Name1-methyl-2-methylidene-3H-2,1-benzothiazole
PubChem CID87152524
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name1-methyl-2-methylidene-3H-2,1-benzothiazole
SMILESC=S1Cc2ccccc2N1C
InChIInChI=1S/C9H11NS/c1-10-9-6-4-3-5-8(9)7-11(10)2/h3-6H,2,7H2,1H3
InChIKeyQKDORAYWULPKTP-UHFFFAOYSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylidene-3H-2,1-benzothiazole?
The IUPAC name of 1-methyl-2-methylidene-3H-2,1-benzothiazole (CID 87152524) is 1-methyl-2-methylidene-3H-2,1-benzothiazole.
What is the SMILES notation for 1-methyl-2-methylidene-3H-2,1-benzothiazole?
The canonical SMILES for 1-methyl-2-methylidene-3H-2,1-benzothiazole is C=S1Cc2ccccc2N1C.
What is the InChIKey of 1-methyl-2-methylidene-3H-2,1-benzothiazole?
The InChIKey is QKDORAYWULPKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-10-9-6-4-3-5-8(9)7-11(10)2/h3-6H,2,7H2,1H3.
What are the key properties of 1-methyl-2-methylidene-3H-2,1-benzothiazole?
1-methyl-2-methylidene-3H-2,1-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylidene-3H-2,1-benzothiazole is sourced from PubChem (CID 87152524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).