5-methyl-4-methylidene-3aH-1,3-benzothiazole

C9H8NS+ — CID 90749721

IUPAC5-methyl-4-methylidene-3aH-1,3-benzothiazole
SMILES[H]/[C+]=C1\C(C)=CC=C2SC=NC21
InChIInChI=1S/C9H8NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h2-5,9H,1H3/q+1
InChIKeyFSWIAHOQCCCOPA-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.33
Rot. Bonds

About 5-methyl-4-methylidene-3aH-1,3-benzothiazole

5-methyl-4-methylidene-3aH-1,3-benzothiazole (PubChem CID 90749721) has the molecular formula C9H8NS+ and a molecular weight of 162.24 g/mol. Its IUPAC name is 5-methyl-4-methylidene-3aH-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-4-methylidene-3aH-1,3-benzothiazole
PubChem CID90749721
Molecular FormulaC9H8NS+
Molecular Weight162.24 g/mol
Exact Mass162.04
IUPAC Name5-methyl-4-methylidene-3aH-1,3-benzothiazole
SMILES[H]/[C+]=C1\C(C)=CC=C2SC=NC21
InChIInChI=1S/C9H8NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h2-5,9H,1H3/q+1
InChIKeyFSWIAHOQCCCOPA-UHFFFAOYSA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
CID 163851995
7-Fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole
CID 170767517
3aH-cyclopenta[g][1,3]benzothiazole
CID 53653157
5-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 57790257
5-Tert-butyl-3a,7a-dihydro-1,3-benzothiazole
CID 59199718
6-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 59529715
2,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 60099158
6-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 68074517
6,7a-dimethyl-3aH-1,3-benzothiazole
CID 89075789
5,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495209
5,7-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495221
4,7-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495233

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylidene-3aH-1,3-benzothiazole?
The IUPAC name of 5-methyl-4-methylidene-3aH-1,3-benzothiazole (CID 90749721) is 5-methyl-4-methylidene-3aH-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-4-methylidene-3aH-1,3-benzothiazole?
The canonical SMILES for 5-methyl-4-methylidene-3aH-1,3-benzothiazole is [H]/[C+]=C1\C(C)=CC=C2SC=NC21.
What is the InChIKey of 5-methyl-4-methylidene-3aH-1,3-benzothiazole?
The InChIKey is FSWIAHOQCCCOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h2-5,9H,1H3/q+1.
What are the key properties of 5-methyl-4-methylidene-3aH-1,3-benzothiazole?
5-methyl-4-methylidene-3aH-1,3-benzothiazole has a molecular weight of 162.24 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylidene-3aH-1,3-benzothiazole is sourced from PubChem (CID 90749721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).