1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H20ClN5OS2 — CID 55371359

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCCC2c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C22H20ClN5OS2/c1-14-8-9-15(11-16(14)23)28-13-24-26-22(28)30-12-20(29)27-10-4-6-18(27)21-25-17-5-2-3-7-19(17)31-21/h2-3,5,7-9,11,13,18H,4,6,10,12H2,1H3
InChIKeyZLBUKWXALWZPGU-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.29
Rot. Bonds5

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 55371359) has the molecular formula C22H20ClN5OS2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID55371359
Molecular FormulaC22H20ClN5OS2
Molecular Weight470.02 g/mol
Exact Mass469.08
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCCC2c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C22H20ClN5OS2/c1-14-8-9-15(11-16(14)23)28-13-24-26-22(28)30-12-20(29)27-10-4-6-18(27)21-25-17-5-2-3-7-19(17)31-21/h2-3,5,7-9,11,13,18H,4,6,10,12H2,1H3
InChIKeyZLBUKWXALWZPGU-UHFFFAOYSA-N
XLogP5.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 24668702
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46542676
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112789731
N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55401674
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 112789728
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide
CID 51662739
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 24653118
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 41137654
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 41411146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 55371359) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCCC2c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZLBUKWXALWZPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS2/c1-14-8-9-15(11-16(14)23)28-13-24-26-22(28)30-12-20(29)27-10-4-6-18(27)21-25-17-5-2-3-7-19(17)31-21/h2-3,5,7-9,11,13,18H,4,6,10,12H2,1H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 470.02 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 55371359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).