2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H17F2N3OS2 — CID 40736828

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H17F2N3OS2/c25-17-9-5-15(6-10-17)20-13-21(16-7-11-18(26)12-8-16)29(28-20)23(30)14-31-24-27-19-3-1-2-4-22(19)32-24/h1-12,21H,13-14H2/t21-/m0/s1
InChIKeyOJDHJNRQAUMDRS-NRFANRHFSA-N
MW465.55 g/mol
LogP6.04
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40736828) has the molecular formula C24H17F2N3OS2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40736828
Molecular FormulaC24H17F2N3OS2
Molecular Weight465.55 g/mol
Exact Mass465.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H17F2N3OS2/c25-17-9-5-15(6-10-17)20-13-21(16-7-11-18(26)12-8-16)29(28-20)23(30)14-31-24-27-19-3-1-2-4-22(19)32-24/h1-12,21H,13-14H2/t21-/m0/s1
InChIKeyOJDHJNRQAUMDRS-NRFANRHFSA-N
XLogP6.04
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 27443196
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
2-benzylsulfanyl-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072497
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072458
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 127032556
2-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92509635
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029935
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060629

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 40736828) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OJDHJNRQAUMDRS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17F2N3OS2/c25-17-9-5-15(6-10-17)20-13-21(16-7-11-18(26)12-8-16)29(28-20)23(30)14-31-24-27-19-3-1-2-4-22(19)32-24/h1-12,21H,13-14H2/t21-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 465.55 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40736828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).