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

C19H14F3N3O2S2 — CID 23285360

IUPAC6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3cc(C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C19H14F3N3O2S2/c1-11-3-8-14-16(9-11)28-18(23-14)15-10-17(19(20,21)22)24-25(15)12-4-6-13(7-5-12)29(2,26)27/h3-10H,1-2H3
InChIKeyYMRAWCNFKSXMQF-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.88
Rot. Bonds3

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

6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole (PubChem CID 23285360) has the molecular formula C19H14F3N3O2S2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
PubChem CID23285360
Molecular FormulaC19H14F3N3O2S2
Molecular Weight437.47 g/mol
Exact Mass437.05
IUPAC Name6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3cc(C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C19H14F3N3O2S2/c1-11-3-8-14-16(9-11)28-18(23-14)15-10-17(19(20,21)22)24-25(15)12-4-6-13(7-5-12)29(2,26)27/h3-10H,1-2H3
InChIKeyYMRAWCNFKSXMQF-UHFFFAOYSA-N
XLogP4.88
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole (CID 23285360) is 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole is Cc1ccc2nc(-c3cc(C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)cc3)sc2c1.
What is the InChIKey of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The InChIKey is YMRAWCNFKSXMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S2/c1-11-3-8-14-16(9-11)28-18(23-14)15-10-17(19(20,21)22)24-25(15)12-4-6-13(7-5-12)29(2,26)27/h3-10H,1-2H3.
What are the key properties of 6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
6-methyl-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole has a molecular weight of 437.47 g/mol, XLogP of 4.88, 3 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-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 23285360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).