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

C19H19N3O2S3 — CID 24892705

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C19H19N3O2S3/c1-24-14-6-4-13(5-7-14)16-11-15(17-3-2-9-25-17)21-22(16)18(23)12-27-19-20-8-10-26-19/h2-7,9,16H,8,10-12H2,1H3
InChIKeyQIVIBJACTAYJRB-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.27
Rot. Bonds5

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

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 24892705) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-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-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID24892705
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C19H19N3O2S3/c1-24-14-6-4-13(5-7-14)16-11-15(17-3-2-9-25-17)21-22(16)18(23)12-27-19-20-8-10-26-19/h2-7,9,16H,8,10-12H2,1H3
InChIKeyQIVIBJACTAYJRB-UHFFFAOYSA-N
XLogP4.27
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methoxyphenyl)-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-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 24892705) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QIVIBJACTAYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-24-14-6-4-13(5-7-14)16-11-15(17-3-2-9-25-17)21-22(16)18(23)12-27-19-20-8-10-26-19/h2-7,9,16H,8,10-12H2,1H3.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 417.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 24892705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).