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

C18H12F3N3O2S2 — CID 10137105

IUPAC2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C18H12F3N3O2S2/c1-28(25,26)11-7-5-10(6-8-11)14-9-13(17(20)21)23-24(14)18-22-16-12(19)3-2-4-15(16)27-18/h2-9,17H,1H3
InChIKeyKEWIEXUAWIROCY-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.63
Rot. Bonds4

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

2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole (PubChem CID 10137105) has the molecular formula C18H12F3N3O2S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole
PubChem CID10137105
Molecular FormulaC18H12F3N3O2S2
Molecular Weight423.44 g/mol
Exact Mass423.03
IUPAC Name2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C18H12F3N3O2S2/c1-28(25,26)11-7-5-10(6-8-11)14-9-13(17(20)21)23-24(14)18-22-16-12(19)3-2-4-15(16)27-18/h2-9,17H,1H3
InChIKeyKEWIEXUAWIROCY-UHFFFAOYSA-N
XLogP4.63
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole (CID 10137105) is 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole is CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole?
The InChIKey is KEWIEXUAWIROCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S2/c1-28(25,26)11-7-5-10(6-8-11)14-9-13(17(20)21)23-24(14)18-22-16-12(19)3-2-4-15(16)27-18/h2-9,17H,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole?
2-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-fluoro-1,3-benzothiazole has a molecular weight of 423.44 g/mol, XLogP of 4.63, 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-fluoro-1,3-benzothiazole is sourced from PubChem (CID 10137105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).