2,2-difluoro-4-methyl-3H-1,3-benzothiazole

C8H7F2NS — CID 146551337

IUPAC2,2-difluoro-4-methyl-3H-1,3-benzothiazole
SMILESCc1cccc2c1NC(F)(F)S2
InChIInChI=1S/C8H7F2NS/c1-5-3-2-4-6-7(5)11-8(9,10)12-6/h2-4,11H,1H3
InChIKeyUMEDMUHBVUVGSU-UHFFFAOYSA-N
MW187.21 g/mol
LogP3.06
Rot. Bonds

About 2,2-difluoro-4-methyl-3H-1,3-benzothiazole

2,2-difluoro-4-methyl-3H-1,3-benzothiazole (PubChem CID 146551337) has the molecular formula C8H7F2NS and a molecular weight of 187.21 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3H-1,3-benzothiazole.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3H-1,3-benzothiazole
PubChem CID146551337
Molecular FormulaC8H7F2NS
Molecular Weight187.21 g/mol
Exact Mass187.03
IUPAC Name2,2-difluoro-4-methyl-3H-1,3-benzothiazole
SMILESCc1cccc2c1NC(F)(F)S2
InChIInChI=1S/C8H7F2NS/c1-5-3-2-4-6-7(5)11-8(9,10)12-6/h2-4,11H,1H3
InChIKeyUMEDMUHBVUVGSU-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3H-1,3-benzothiazole?
The IUPAC name of 2,2-difluoro-4-methyl-3H-1,3-benzothiazole (CID 146551337) is 2,2-difluoro-4-methyl-3H-1,3-benzothiazole.
What is the SMILES notation for 2,2-difluoro-4-methyl-3H-1,3-benzothiazole?
The canonical SMILES for 2,2-difluoro-4-methyl-3H-1,3-benzothiazole is Cc1cccc2c1NC(F)(F)S2.
What is the InChIKey of 2,2-difluoro-4-methyl-3H-1,3-benzothiazole?
The InChIKey is UMEDMUHBVUVGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NS/c1-5-3-2-4-6-7(5)11-8(9,10)12-6/h2-4,11H,1H3.
What are the key properties of 2,2-difluoro-4-methyl-3H-1,3-benzothiazole?
2,2-difluoro-4-methyl-3H-1,3-benzothiazole has a molecular weight of 187.21 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3H-1,3-benzothiazole is sourced from PubChem (CID 146551337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).