2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole

C19H14F3N3O2S2 — CID 23285453

IUPAC2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole
SMILESCc1cc2nc(-c3cc(C(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2cc1F
InChIInChI=1S/C19H14F3N3O2S2/c1-10-7-14-17(8-13(10)20)28-19(23-14)16-9-15(18(21)22)24-25(16)11-3-5-12(6-4-11)29(2,26)27/h3-9,18H,1-2H3
InChIKeyMDYAHQDDQYXBOQ-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.94
Rot. Bonds4

About 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole

2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole (PubChem CID 23285453) has the molecular formula C19H14F3N3O2S2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole
PubChem CID23285453
Molecular FormulaC19H14F3N3O2S2
Molecular Weight437.47 g/mol
Exact Mass437.05
IUPAC Name2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole
SMILESCc1cc2nc(-c3cc(C(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2cc1F
InChIInChI=1S/C19H14F3N3O2S2/c1-10-7-14-17(8-13(10)20)28-19(23-14)16-9-15(18(21)22)24-25(16)11-3-5-12(6-4-11)29(2,26)27/h3-9,18H,1-2H3
InChIKeyMDYAHQDDQYXBOQ-UHFFFAOYSA-N
XLogP4.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole (CID 23285453) is 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole is Cc1cc2nc(-c3cc(C(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2cc1F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole?
The InChIKey is MDYAHQDDQYXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S2/c1-10-7-14-17(8-13(10)20)28-19(23-14)16-9-15(18(21)22)24-25(16)11-3-5-12(6-4-11)29(2,26)27/h3-9,18H,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole?
2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole has a molecular weight of 437.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 23285453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).