2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C21H22N4O2S2 — CID 3690103

IUPAC2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1
InChIInChI=1S/C21H22N4O2S2/c1-3-27-18-11-7-5-9-16(18)22-20-23-24-21(29-20)28-13-19(26)25-14(2)12-15-8-4-6-10-17(15)25/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyVJTSZYARUOGSQG-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.75
Rot. Bonds7

About 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3690103) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3690103
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1
InChIInChI=1S/C21H22N4O2S2/c1-3-27-18-11-7-5-9-16(18)22-20-23-24-21(29-20)28-13-19(26)25-14(2)12-15-8-4-6-10-17(15)25/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyVJTSZYARUOGSQG-UHFFFAOYSA-N
XLogP4.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40968813
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4530514
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7257928
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5236735
2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 51687282
(4S)-5-[2-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40862269
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696395
N-(2-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 108992032
[6-(2-ethoxyanilino)pyridazin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109129448

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3690103) is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CCOc1ccccc1Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1.
What is the InChIKey of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is VJTSZYARUOGSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-3-27-18-11-7-5-9-16(18)22-20-23-24-21(29-20)28-13-19(26)25-14(2)12-15-8-4-6-10-17(15)25/h4-11,14H,3,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 426.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3690103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).