4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid

C14H16N2O4S — CID 114512905

About 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 114512905) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid
• PubChem CID: 114512905
• Molecular Formula: C14H16N2O4S
• Molecular Weight: 308.36 g/mol
• Exact Mass: 308.08
• IUPAC Name: 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid
• SMILES: CCC1CC2C(=O)N(Cc3csc(C(=O)O)n3)C(=O)C2C1
• InChI: InChI=1S/C14H16N2O4S/c1-2-7-3-9-10(4-7)13(18)16(12(9)17)5-8-6-21-11(15-8)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,19,20)
• InChIKey: DTUSMKKXTDPYSO-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 87.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.36
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid?

The IUPAC name of 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 114512905) is 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid.

What is the SMILES notation for 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid?

The canonical SMILES for 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid is CCC1CC2C(=O)N(Cc3csc(C(=O)O)n3)C(=O)C2C1.

What is the InChIKey of 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid?

The InChIKey is DTUSMKKXTDPYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-7-3-9-10(4-7)13(18)16(12(9)17)5-8-6-21-11(15-8)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,19,20).

What are the key properties of 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid?

4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 114512905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).