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

C18H11ClF3N3O2S2 — CID 15491096

IUPAC6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C18H11ClF3N3O2S2/c1-29(26,27)12-5-3-11(4-6-12)25-14(9-16(24-25)18(20,21)22)17-23-13-7-2-10(19)8-15(13)28-17/h2-9H,1H3
InChIKeyOGOIGROAHIPTPC-UHFFFAOYSA-N
MW457.89 g/mol
LogP5.22
Rot. Bonds3

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

6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole (PubChem CID 15491096) has the molecular formula C18H11ClF3N3O2S2 and a molecular weight of 457.89 g/mol. Its IUPAC name is 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
PubChem CID15491096
Molecular FormulaC18H11ClF3N3O2S2
Molecular Weight457.89 g/mol
Exact Mass456.99
IUPAC Name6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C18H11ClF3N3O2S2/c1-29(26,27)12-5-3-11(4-6-12)25-14(9-16(24-25)18(20,21)22)17-23-13-7-2-10(19)8-15(13)28-17/h2-9H,1H3
InChIKeyOGOIGROAHIPTPC-UHFFFAOYSA-N
XLogP5.22
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazol-5-yl]-6-fluoro-5-methyl-1,3-benzothiazole
CID 23285453
2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
CID 54020038
6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole
CID 135797908
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 135848011
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 59632158
5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 66022575
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 87445312
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 22746898

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole (CID 15491096) is 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The InChIKey is OGOIGROAHIPTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2S2/c1-29(26,27)12-5-3-11(4-6-12)25-14(9-16(24-25)18(20,21)22)17-23-13-7-2-10(19)8-15(13)28-17/h2-9H,1H3.
What are the key properties of 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole has a molecular weight of 457.89 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 15491096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).