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

C20H18N4O2S2 — CID 9362803

IUPAC2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCOc1ccc(Nc2nnc(SCC(=O)c3c[nH]c4ccccc34)s2)cc1
InChIInChI=1S/C20H18N4O2S2/c1-2-26-14-9-7-13(8-10-14)22-19-23-24-20(28-19)27-12-18(25)16-11-21-17-6-4-3-5-15(16)17/h3-11,21H,2,12H2,1H3,(H,22,23)
InChIKeyHCBFCDIMEWEJFL-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.14
Rot. Bonds8

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

2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 9362803) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID9362803
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCOc1ccc(Nc2nnc(SCC(=O)c3c[nH]c4ccccc34)s2)cc1
InChIInChI=1S/C20H18N4O2S2/c1-2-26-14-9-7-13(8-10-14)22-19-23-24-20(28-19)27-12-18(25)16-11-21-17-6-4-3-5-15(16)17/h3-11,21H,2,12H2,1H3,(H,22,23)
InChIKeyHCBFCDIMEWEJFL-UHFFFAOYSA-N
XLogP5.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17454441
1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4006315
1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809834
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2531393
1-(1H-indol-3-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27987869
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345573
N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 9208679
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41144667
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641
N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5214259

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 9362803) is 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is CCOc1ccc(Nc2nnc(SCC(=O)c3c[nH]c4ccccc34)s2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is HCBFCDIMEWEJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-2-26-14-9-7-13(8-10-14)22-19-23-24-20(28-19)27-12-18(25)16-11-21-17-6-4-3-5-15(16)17/h3-11,21H,2,12H2,1H3,(H,22,23).
What are the key properties of 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 410.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 9362803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).