2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C22H16FN3O2S2 — CID 12005873

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S2/c23-15-9-7-14(8-10-15)18-12-17(20-6-3-11-29-20)25-26(18)21(27)13-30-22-24-16-4-1-2-5-19(16)28-22/h1-11,18H,12-13H2
InChIKeyNFCWSCJCICLRQJ-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.50
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 12005873) has the molecular formula C22H16FN3O2S2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID12005873
Molecular FormulaC22H16FN3O2S2
Molecular Weight437.52 g/mol
Exact Mass437.07
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S2/c23-15-9-7-14(8-10-15)18-12-17(20-6-3-11-29-20)25-26(18)21(27)13-30-22-24-16-4-1-2-5-19(16)28-22/h1-11,18H,12-13H2
InChIKeyNFCWSCJCICLRQJ-UHFFFAOYSA-N
XLogP5.50
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 12005873) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NFCWSCJCICLRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S2/c23-15-9-7-14(8-10-15)18-12-17(20-6-3-11-29-20)25-26(18)21(27)13-30-22-24-16-4-1-2-5-19(16)28-22/h1-11,18H,12-13H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 437.52 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 12005873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).