1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C24H22N4OS2 — CID 982462

IUPAC1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1CCc1ccccc1
InChIInChI=1S/C24H22N4OS2/c1-16-14-19(17(2)27(16)13-12-18-8-4-3-5-9-18)21(29)15-30-23-25-26-24-28(23)20-10-6-7-11-22(20)31-24/h3-11,14H,12-13,15H2,1-2H3
InChIKeyDGDBEWAVQRBTBI-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.58
Rot. Bonds7

About 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 982462) has the molecular formula C24H22N4OS2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID982462
Molecular FormulaC24H22N4OS2
Molecular Weight446.60 g/mol
Exact Mass446.12
IUPAC Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1CCc1ccccc1
InChIInChI=1S/C24H22N4OS2/c1-16-14-19(17(2)27(16)13-12-18-8-4-3-5-9-18)21(29)15-30-23-25-26-24-28(23)20-10-6-7-11-22(20)31-24/h3-11,14H,12-13,15H2,1-2H3
InChIKeyDGDBEWAVQRBTBI-UHFFFAOYSA-N
XLogP5.58
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 982462) is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1CCc1ccccc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is DGDBEWAVQRBTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS2/c1-16-14-19(17(2)27(16)13-12-18-8-4-3-5-9-18)21(29)15-30-23-25-26-24-28(23)20-10-6-7-11-22(20)31-24/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 446.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 982462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).