1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

C21H17N3O4S2 — CID 91896348

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-3-10-28-14-8-6-13(7-9-14)17-16(18(25)15-5-4-11-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h3-9,11,16-17H,1,10H2,2H3
InChIKeyQCXADYIYPUMGBV-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.63
Rot. Bonds7

About 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 91896348) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
PubChem CID91896348
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-3-10-28-14-8-6-13(7-9-14)17-16(18(25)15-5-4-11-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h3-9,11,16-17H,1,10H2,2H3
InChIKeyQCXADYIYPUMGBV-UHFFFAOYSA-N
XLogP3.63
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 91896348) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(C(=O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is QCXADYIYPUMGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-3-10-28-14-8-6-13(7-9-14)17-16(18(25)15-5-4-11-29-15)19(26)20(27)24(17)21-23-22-12(2)30-21/h3-9,11,16-17H,1,10H2,2H3.
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 439.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91896348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).