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

C23H19N3O2S3 — CID 4656795

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19N3O2S3/c1-28-16-10-8-15(9-11-16)19-13-18(20-7-4-12-29-20)25-26(19)22(27)14-30-23-24-17-5-2-3-6-21(17)31-23/h2-12,19H,13-14H2,1H3
InChIKeyBXXCHCNAWZTQBS-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.84
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4656795) has the molecular formula C23H19N3O2S3 and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4656795
Molecular FormulaC23H19N3O2S3
Molecular Weight465.63 g/mol
Exact Mass465.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19N3O2S3/c1-28-16-10-8-15(9-11-16)19-13-18(20-7-4-12-29-20)25-26(19)22(27)14-30-23-24-17-5-2-3-6-21(17)31-23/h2-12,19H,13-14H2,1H3
InChIKeyBXXCHCNAWZTQBS-UHFFFAOYSA-N
XLogP5.84
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
N-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)acetamide
CID 24901588
N-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
CID 24901591
Acetic acid, (2-benzothiazolylthio)-, ((4-methoxyphenyl)methylene)hydrazide
CID 6871209
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 1017224
3-Benzothiazol-2-yl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3156101
5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 4054606
2-(benzo[d]thiazol-2-ylthio)-1-(5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4249680
2-(benzo[d]oxazol-2-ylthio)-1-(5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4462553
1-(3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-((1-methyl-1H-indol-3-yl)thio)ethanone
CID 5067209
1,3-Benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 127032556

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 4656795) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is BXXCHCNAWZTQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S3/c1-28-16-10-8-15(9-11-16)19-13-18(20-7-4-12-29-20)25-26(19)22(27)14-30-23-24-17-5-2-3-6-21(17)31-23/h2-12,19H,13-14H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 465.63 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4656795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).