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

C18H16FN3OS3 — CID 5086194

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSC1=NCCS1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H16FN3OS3/c19-13-5-3-12(4-6-13)15-10-14(16-2-1-8-24-16)21-22(15)17(23)11-26-18-20-7-9-25-18/h1-6,8,15H,7,9-11H2
InChIKeyKJQRYDKPNSUCSC-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.40
Rot. Bonds4

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

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 5086194) has the molecular formula C18H16FN3OS3 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID5086194
Molecular FormulaC18H16FN3OS3
Molecular Weight405.55 g/mol
Exact Mass405.04
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSC1=NCCS1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H16FN3OS3/c19-13-5-3-12(4-6-13)15-10-14(16-2-1-8-24-16)21-22(15)17(23)11-26-18-20-7-9-25-18/h1-6,8,15H,7,9-11H2
InChIKeyKJQRYDKPNSUCSC-UHFFFAOYSA-N
XLogP4.40
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 5086194) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSC1=NCCS1)N1N=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KJQRYDKPNSUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS3/c19-13-5-3-12(4-6-13)15-10-14(16-2-1-8-24-16)21-22(15)17(23)11-26-18-20-7-9-25-18/h1-6,8,15H,7,9-11H2.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 405.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 5086194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).