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

C16H16N4O3S2 — CID 661865

IUPAC1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESC=CCNc1nnc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)s1
InChIInChI=1S/C16H16N4O3S2/c1-3-8-17-15-18-19-16(25-15)24-12-9-13(21)20(14(12)22)10-4-6-11(23-2)7-5-10/h3-7,12H,1,8-9H2,2H3,(H,17,18)
InChIKeyKGDCOZYEWALLSS-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.57
Rot. Bonds7

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

1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 661865) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID661865
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESC=CCNc1nnc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)s1
InChIInChI=1S/C16H16N4O3S2/c1-3-8-17-15-18-19-16(25-15)24-12-9-13(21)20(14(12)22)10-4-6-11(23-2)7-5-10/h3-7,12H,1,8-9H2,2H3,(H,17,18)
InChIKeyKGDCOZYEWALLSS-UHFFFAOYSA-N
XLogP2.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione (CID 661865) is 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is C=CCNc1nnc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)s1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is KGDCOZYEWALLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-3-8-17-15-18-19-16(25-15)24-12-9-13(21)20(14(12)22)10-4-6-11(23-2)7-5-10/h3-7,12H,1,8-9H2,2H3,(H,17,18).
What are the key properties of 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione?
1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 376.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 661865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).