4,6-difluoro-7-methyl-1,3-benzothiazole

C8H5F2NS — CID 129148952

IUPAC4,6-difluoro-7-methyl-1,3-benzothiazole
SMILESCc1c(F)cc(F)c2ncsc12
InChIInChI=1S/C8H5F2NS/c1-4-5(9)2-6(10)7-8(4)12-3-11-7/h2-3H,1H3
InChIKeyPNKMJNDVLAJOJA-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.88
Rot. Bonds

About 4,6-difluoro-7-methyl-1,3-benzothiazole

4,6-difluoro-7-methyl-1,3-benzothiazole (PubChem CID 129148952) has the molecular formula C8H5F2NS and a molecular weight of 185.20 g/mol. Its IUPAC name is 4,6-difluoro-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-difluoro-7-methyl-1,3-benzothiazole
PubChem CID129148952
Molecular FormulaC8H5F2NS
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name4,6-difluoro-7-methyl-1,3-benzothiazole
SMILESCc1c(F)cc(F)c2ncsc12
InChIInChI=1S/C8H5F2NS/c1-4-5(9)2-6(10)7-8(4)12-3-11-7/h2-3H,1H3
InChIKeyPNKMJNDVLAJOJA-UHFFFAOYSA-N
XLogP2.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-7-methyl-1,3-benzothiazole?
The IUPAC name of 4,6-difluoro-7-methyl-1,3-benzothiazole (CID 129148952) is 4,6-difluoro-7-methyl-1,3-benzothiazole.
What is the SMILES notation for 4,6-difluoro-7-methyl-1,3-benzothiazole?
The canonical SMILES for 4,6-difluoro-7-methyl-1,3-benzothiazole is Cc1c(F)cc(F)c2ncsc12.
What is the InChIKey of 4,6-difluoro-7-methyl-1,3-benzothiazole?
The InChIKey is PNKMJNDVLAJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NS/c1-4-5(9)2-6(10)7-8(4)12-3-11-7/h2-3H,1H3.
What are the key properties of 4,6-difluoro-7-methyl-1,3-benzothiazole?
4,6-difluoro-7-methyl-1,3-benzothiazole has a molecular weight of 185.20 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 129148952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).