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

C19H19N3OS3 — CID 24892237

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C19H19N3OS3/c1-13-4-6-14(7-5-13)16-11-15(17-3-2-9-24-17)21-22(16)18(23)12-26-19-20-8-10-25-19/h2-7,9,16H,8,10-12H2,1H3
InChIKeyXOWVUMLDUYHAJN-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.57
Rot. Bonds4

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

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 24892237) has the molecular formula C19H19N3OS3 and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-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-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID24892237
Molecular FormulaC19H19N3OS3
Molecular Weight401.58 g/mol
Exact Mass401.07
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C19H19N3OS3/c1-13-4-6-14(7-5-13)16-11-15(17-3-2-9-24-17)21-22(16)18(23)12-26-19-20-8-10-25-19/h2-7,9,16H,8,10-12H2,1H3
InChIKeyXOWVUMLDUYHAJN-UHFFFAOYSA-N
XLogP4.57
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

1-[3-(2-thienyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl]-1-ethanone
CID 2816351
2-Chloro-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4437603
4-[3-(4-ethylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 6463356
2-((2-oxo-2-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethyl)thio)-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 3471091
2-[[2-[3-(4-Fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thio]acetic acid butyl ester
CID 3615459
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
7-methyl-2-((2-oxo-2-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethyl)thio)-4H-pyrido[1,2-a][1,3,5]triazin-4-one
CID 16805986
1-[3-(4-Bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 2857076
1-(5-Phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 3828937
4-[5-(4-Methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3831575
1-[3-(4-Methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 4616073
1-(3,5-di(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2953164

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-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-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 24892237) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XOWVUMLDUYHAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS3/c1-13-4-6-14(7-5-13)16-11-15(17-3-2-9-24-17)21-22(16)18(23)12-26-19-20-8-10-25-19/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-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 401.58 g/mol, XLogP of 4.57, 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-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 24892237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).