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

C20H21N3O3S3 — CID 24892242

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)c1OC
InChIInChI=1S/C20H21N3O3S3/c1-25-16-6-3-5-13(19(16)26-2)15-11-14(17-7-4-9-27-17)22-23(15)18(24)12-29-20-21-8-10-28-20/h3-7,9,15H,8,10-12H2,1-2H3
InChIKeyOXQCIHMDBLHNIU-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.28
Rot. Bonds6

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

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 24892242) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID24892242
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)c1OC
InChIInChI=1S/C20H21N3O3S3/c1-25-16-6-3-5-13(19(16)26-2)15-11-14(17-7-4-9-27-17)22-23(15)18(24)12-29-20-21-8-10-28-20/h3-7,9,15H,8,10-12H2,1-2H3
InChIKeyOXQCIHMDBLHNIU-UHFFFAOYSA-N
XLogP4.28
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 24892242) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)c1OC.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OXQCIHMDBLHNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-25-16-6-3-5-13(19(16)26-2)15-11-14(17-7-4-9-27-17)22-23(15)18(24)12-29-20-21-8-10-28-20/h3-7,9,15H,8,10-12H2,1-2H3.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 447.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 24892242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).