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

C20H14F5N3O2S2 — CID 23285357

IUPAC6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C20H14F5N3O2S2/c1-11-3-8-14-16(9-11)31-18(26-14)15-10-17(19(21,22)20(23,24)25)27-28(15)12-4-6-13(7-5-12)32(2,29)30/h3-10H,1-2H3
InChIKeyJIVDKIRYXZDQBE-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.52
Rot. Bonds4

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

6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole (PubChem CID 23285357) has the molecular formula C20H14F5N3O2S2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole
PubChem CID23285357
Molecular FormulaC20H14F5N3O2S2
Molecular Weight487.48 g/mol
Exact Mass487.04
IUPAC Name6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C20H14F5N3O2S2/c1-11-3-8-14-16(9-11)31-18(26-14)15-10-17(19(21,22)20(23,24)25)27-28(15)12-4-6-13(7-5-12)32(2,29)30/h3-10H,1-2H3
InChIKeyJIVDKIRYXZDQBE-UHFFFAOYSA-N
XLogP5.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole (CID 23285357) is 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole is Cc1ccc2nc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2c1.
What is the InChIKey of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole?
The InChIKey is JIVDKIRYXZDQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O2S2/c1-11-3-8-14-16(9-11)31-18(26-14)15-10-17(19(21,22)20(23,24)25)27-28(15)12-4-6-13(7-5-12)32(2,29)30/h3-10H,1-2H3.
What are the key properties of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole?
6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole has a molecular weight of 487.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 23285357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).