3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C18H20N4O3S2 — CID 4876409

IUPAC3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESC=CCNc1nnc(SC2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1
InChIInChI=1S/C18H20N4O3S2/c1-3-9-19-17-20-21-18(27-17)26-14-11-15(23)22(16(14)24)12-5-7-13(8-6-12)25-10-4-2/h3,5-8,14H,1,4,9-11H2,2H3,(H,19,20)
InChIKeyGBNYOTNRIXRCQA-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.35
Rot. Bonds9

About 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 4876409) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID4876409
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESC=CCNc1nnc(SC2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1
InChIInChI=1S/C18H20N4O3S2/c1-3-9-19-17-20-21-18(27-17)26-14-11-15(23)22(16(14)24)12-5-7-13(8-6-12)25-10-4-2/h3,5-8,14H,1,4,9-11H2,2H3,(H,19,20)
InChIKeyGBNYOTNRIXRCQA-UHFFFAOYSA-N
XLogP3.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)pentanamide
CID 24901641
1-(4-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 6494528
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-methoxyphenyl)acetamide
CID 698766
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
1-[4-(hexyloxy)phenyl]-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
CID 3593971
1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl N,N'-diethylcarbamimidothioate
CID 4021801
N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4881390
1-(4-ethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 6494531
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6494533

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 4876409) is 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is C=CCNc1nnc(SC2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1.
What is the InChIKey of 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is GBNYOTNRIXRCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-3-9-19-17-20-21-18(27-17)26-14-11-15(23)22(16(14)24)12-5-7-13(8-6-12)25-10-4-2/h3,5-8,14H,1,4,9-11H2,2H3,(H,19,20).
What are the key properties of 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 404.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4876409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).