1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H25N5OS2 — CID 112789731

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCCC2c2nc3ccccc3s2)nnc1-c1ccccc1C
InChIInChI=1S/C24H25N5OS2/c1-3-28-22(17-10-5-4-9-16(17)2)26-27-24(28)31-15-21(30)29-14-8-12-19(29)23-25-18-11-6-7-13-20(18)32-23/h4-7,9-11,13,19H,3,8,12,14-15H2,1-2H3
InChIKeyXESWFZFAOFRTDB-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.34
Rot. Bonds6

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112789731) has the molecular formula C24H25N5OS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID112789731
Molecular FormulaC24H25N5OS2
Molecular Weight463.63 g/mol
Exact Mass463.15
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCCC2c2nc3ccccc3s2)nnc1-c1ccccc1C
InChIInChI=1S/C24H25N5OS2/c1-3-28-22(17-10-5-4-9-16(17)2)26-27-24(28)31-15-21(30)29-14-8-12-19(29)23-25-18-11-6-7-13-20(18)32-23/h4-7,9-11,13,19H,3,8,12,14-15H2,1-2H3
InChIKeyXESWFZFAOFRTDB-UHFFFAOYSA-N
XLogP5.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 112789728
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
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 55890314
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17398587
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-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-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112789731) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-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-ethyl-5-(2-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-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCCC2c2nc3ccccc3s2)nnc1-c1ccccc1C.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XESWFZFAOFRTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS2/c1-3-28-22(17-10-5-4-9-16(17)2)26-27-24(28)31-15-21(30)29-14-8-12-19(29)23-25-18-11-6-7-13-20(18)32-23/h4-7,9-11,13,19H,3,8,12,14-15H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 463.63 g/mol, XLogP of 5.34, 6 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-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112789731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).