(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C23H20N4O4S — CID 17203574

About (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 17203574) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 17203574
• Molecular Formula: C23H20N4O4S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.12
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: Cc1cccc(N2CC(c3nnc(NC(=O)/C=C/c4ccc5c(c4)OCO5)s3)CC2=O)c1
• InChI: InChI=1S/C23H20N4O4S/c1-14-3-2-4-17(9-14)27-12-16(11-21(27)29)22-25-26-23(32-22)24-20(28)8-6-15-5-7-18-19(10-15)31-13-30-18/h2-10,16H,11-13H2,1H3,(H,24,26,28)/b8-6+
• InChIKey: IUWBJNTVZVWJPY-SOFGYWHQSA-N
• XLogP: 3.75
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 17203574) is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1cccc(N2CC(c3nnc(NC(=O)/C=C/c4ccc5c(c4)OCO5)s3)CC2=O)c1.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is IUWBJNTVZVWJPY-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-14-3-2-4-17(9-14)27-12-16(11-21(27)29)22-25-26-23(32-22)24-20(28)8-6-15-5-7-18-19(10-15)31-13-30-18/h2-10,16H,11-13H2,1H3,(H,24,26,28)/b8-6+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 448.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 17203574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).