1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide

C18H14N4O3S2 — CID 108766321

About 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide

1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide (PubChem CID 108766321) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
• PubChem CID: 108766321
• Molecular Formula: C18H14N4O3S2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.05
• IUPAC Name: 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
• SMILES: CC(C)N1C(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)s3)cc2C1=O
• InChI: InChI=1S/C18H14N4O3S2/c1-9(2)22-16(24)11-6-5-10(8-12(11)17(22)25)14(23)19-18-21-20-15(27-18)13-4-3-7-26-13/h3-9H,1-2H3,(H,19,21,23)
• InChIKey: FHLMBDPJZYIMPZ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?

The IUPAC name of 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide (CID 108766321) is 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide.

What is the SMILES notation for 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?

The canonical SMILES for 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)s3)cc2C1=O.

What is the InChIKey of 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?

The InChIKey is FHLMBDPJZYIMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-9(2)22-16(24)11-6-5-10(8-12(11)17(22)25)14(23)19-18-21-20-15(27-18)13-4-3-7-26-13/h3-9H,1-2H3,(H,19,21,23).

What are the key properties of 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide?

1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide is sourced from PubChem (CID 108766321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).