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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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).