4-fluoro-5-methyl-2,1-benzothiazole

C8H6FNS — CID 172621922

IUPAC4-fluoro-5-methyl-2,1-benzothiazole
SMILESCc1ccc2nscc2c1F
InChIInChI=1S/C8H6FNS/c1-5-2-3-7-6(8(5)9)4-11-10-7/h2-4H,1H3
InChIKeyHEDDCMDVCVOVPL-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.74
Rot. Bonds

About 4-fluoro-5-methyl-2,1-benzothiazole

4-fluoro-5-methyl-2,1-benzothiazole (PubChem CID 172621922) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2,1-benzothiazole.

Molecular Properties

Compound Name4-fluoro-5-methyl-2,1-benzothiazole
PubChem CID172621922
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name4-fluoro-5-methyl-2,1-benzothiazole
SMILESCc1ccc2nscc2c1F
InChIInChI=1S/C8H6FNS/c1-5-2-3-7-6(8(5)9)4-11-10-7/h2-4H,1H3
InChIKeyHEDDCMDVCVOVPL-UHFFFAOYSA-N
XLogP2.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-5-methyl-2,1-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,1-Benzisothiazole, 3-methyl-
CID 529491
Benzo[c]isothiazole
CID 638008
5-Methyl-2,1-benzisothiazol-3-amine
CID 175839
6-Aminobenzo[c]isothiazole
CID 91133847
7-(Trifluoromethyl)-2,1-benzothiazol-3-amine
CID 12627364
Fluoromethylthioanthranil
CID 129788507
3-Phenyl-5-difluoromethylthioanthranil
CID 129788641
5-Methyl-2,1-benzisothiazole
CID 12255803
2,1-Benzisothiazole-6-carbonitrile
CID 12255805
3-Phenyl-2,1-benzothiazole
CID 12255808
2,1-Benzothiazole-3-carbonitrile
CID 13077698
Benzo[e][2,1]benzothiazole
CID 66846427

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2,1-benzothiazole?
The IUPAC name of 4-fluoro-5-methyl-2,1-benzothiazole (CID 172621922) is 4-fluoro-5-methyl-2,1-benzothiazole.
What is the SMILES notation for 4-fluoro-5-methyl-2,1-benzothiazole?
The canonical SMILES for 4-fluoro-5-methyl-2,1-benzothiazole is Cc1ccc2nscc2c1F.
What is the InChIKey of 4-fluoro-5-methyl-2,1-benzothiazole?
The InChIKey is HEDDCMDVCVOVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c1-5-2-3-7-6(8(5)9)4-11-10-7/h2-4H,1H3.
What are the key properties of 4-fluoro-5-methyl-2,1-benzothiazole?
4-fluoro-5-methyl-2,1-benzothiazole has a molecular weight of 167.21 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2,1-benzothiazole is sourced from PubChem (CID 172621922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).