2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione

C19H16N4O2S2 — CID 2581597

IUPAC2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCCc1ccc(Nc2nnc(SCN3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C19H16N4O2S2/c1-2-12-7-9-13(10-8-12)20-18-21-22-19(27-18)26-11-23-16(24)14-5-3-4-6-15(14)17(23)25/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyAGQFBIJLZYXQEQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.19
Rot. Bonds6

About 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 2581597) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
PubChem CID2581597
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCCc1ccc(Nc2nnc(SCN3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C19H16N4O2S2/c1-2-12-7-9-13(10-8-12)20-18-21-22-19(27-18)26-11-23-16(24)14-5-3-4-6-15(14)17(23)25/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyAGQFBIJLZYXQEQ-UHFFFAOYSA-N
XLogP4.19
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2459268
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7891270
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3381295
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2581890
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2581879
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607
N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 134093060

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione (CID 2581597) is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione is CCc1ccc(Nc2nnc(SCN3C(=O)c4ccccc4C3=O)s2)cc1.
What is the InChIKey of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is AGQFBIJLZYXQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-2-12-7-9-13(10-8-12)20-18-21-22-19(27-18)26-11-23-16(24)14-5-3-4-6-15(14)17(23)25/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 396.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 2581597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).