2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione

C19H16N4O2S2 — CID 3485548

IUPAC2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1ccccc1Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C19H16N4O2S2/c1-12-6-2-5-9-15(12)20-18-21-22-19(27-18)26-11-10-23-16(24)13-7-3-4-8-14(13)17(23)25/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyCSHZWKYSPNYPHS-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 3485548) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID3485548
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1ccccc1Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C19H16N4O2S2/c1-12-6-2-5-9-15(12)20-18-21-22-19(27-18)26-11-10-23-16(24)13-7-3-4-8-14(13)17(23)25/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyCSHZWKYSPNYPHS-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2581597
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7753952
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
5-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754026
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2585654
N-(5-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869646
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
N-(4-acetylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2457092
(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40975928

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 3485548) is 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is Cc1ccccc1Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is CSHZWKYSPNYPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-12-6-2-5-9-15(12)20-18-21-22-19(27-18)26-11-10-23-16(24)13-7-3-4-8-14(13)17(23)25/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 396.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 3485548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).