2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole

C18H12F3N3S2 — CID 54020038

IUPAC2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCSc1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12F3N3S2/c1-25-12-8-6-11(7-9-12)24-14(10-16(23-24)18(19,20)21)17-22-13-4-2-3-5-15(13)26-17/h2-10H,1H3
InChIKeyKYHFJWWPIQWPAO-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.89
Rot. Bonds3

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

2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole (PubChem CID 54020038) has the molecular formula C18H12F3N3S2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
PubChem CID54020038
Molecular FormulaC18H12F3N3S2
Molecular Weight391.44 g/mol
Exact Mass391.04
IUPAC Name2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
SMILESCSc1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12F3N3S2/c1-25-12-8-6-11(7-9-12)24-14(10-16(23-24)18(19,20)21)17-22-13-4-2-3-5-15(13)26-17/h2-10H,1H3
InChIKeyKYHFJWWPIQWPAO-UHFFFAOYSA-N
XLogP5.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole (CID 54020038) is 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole is CSc1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
The InChIKey is KYHFJWWPIQWPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3S2/c1-25-12-8-6-11(7-9-12)24-14(10-16(23-24)18(19,20)21)17-22-13-4-2-3-5-15(13)26-17/h2-10H,1H3.
What are the key properties of 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole?
2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole has a molecular weight of 391.44 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 54020038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).