2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole

C19H15F2N3O2S2 — CID 10159042

IUPAC2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(-n3nc(C(F)F)cc3-c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C19H15F2N3O2S2/c1-11-4-3-5-16-17(11)22-19(27-16)24-15(10-14(23-24)18(20)21)12-6-8-13(9-7-12)28(2,25)26/h3-10,18H,1-2H3
InChIKeyWKMFTBMAOMVOHP-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.80
Rot. Bonds4

About 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole

2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole (PubChem CID 10159042) has the molecular formula C19H15F2N3O2S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole
PubChem CID10159042
Molecular FormulaC19H15F2N3O2S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(-n3nc(C(F)F)cc3-c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C19H15F2N3O2S2/c1-11-4-3-5-16-17(11)22-19(27-16)24-15(10-14(23-24)18(20)21)12-6-8-13(9-7-12)28(2,25)26/h3-10,18H,1-2H3
InChIKeyWKMFTBMAOMVOHP-UHFFFAOYSA-N
XLogP4.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole (CID 10159042) is 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole is Cc1cccc2sc(-n3nc(C(F)F)cc3-c3ccc(S(C)(=O)=O)cc3)nc12.
What is the InChIKey of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole?
The InChIKey is WKMFTBMAOMVOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2S2/c1-11-4-3-5-16-17(11)22-19(27-16)24-15(10-14(23-24)18(20)21)12-6-8-13(9-7-12)28(2,25)26/h3-10,18H,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole?
2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole has a molecular weight of 419.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 10159042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).