1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)

C18H21F6N3O5S — CID 155857372

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857372) has the molecular formula C18H21F6N3O5S and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155857372
• Molecular Formula: C18H21F6N3O5S
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.11
• IUPAC Name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1C(=O)CC2C1CCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H19N3OS.2C2HF3O2/c1-3-5-17-12-4-6-16(13(12)7-14(17)18)8-11-9-19-10(2)15-11;2*3-2(4,5)1(6)7/h3,9,12-13H,1,4-8H2,2H3;2*(H,6,7)
• InChIKey: VLBHWPWPKRQLFF-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155857372) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) is C=CCN1C(=O)CC2C1CCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VLBHWPWPKRQLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS.2C2HF3O2/c1-3-5-17-12-4-6-16(13(12)7-14(17)18)8-11-9-19-10(2)15-11;2*3-2(4,5)1(6)7/h3,9,12-13H,1,4-8H2,2H3;2*(H,6,7).

What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 505.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).