5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde

C23H21FN2O2S — CID 155143589

About 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde

5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 155143589) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
• PubChem CID: 155143589
• Molecular Formula: C23H21FN2O2S
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.13
• IUPAC Name: 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde
• SMILES: O=Cc1cc(-c2cnc(-c3ccc(N4C[C@H]5CCC[C@H]5C4)cc3)s2)cc(F)c1O
• InChI: InChI=1S/C23H21FN2O2S/c24-20-9-17(8-18(13-27)22(20)28)21-10-25-23(29-21)14-4-6-19(7-5-14)26-11-15-2-1-3-16(15)12-26/h4-10,13,15-16,28H,1-3,11-12H2/t15-,16+
• InChIKey: ZKKOIKPEYOEJAY-IYBDPMFKSA-N
• XLogP: 5.37
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?

The IUPAC name of 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde (CID 155143589) is 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde.

What is the SMILES notation for 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?

The canonical SMILES for 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde is O=Cc1cc(-c2cnc(-c3ccc(N4C[C@H]5CCC[C@H]5C4)cc3)s2)cc(F)c1O.

What is the InChIKey of 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?

The InChIKey is ZKKOIKPEYOEJAY-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-20-9-17(8-18(13-27)22(20)28)21-10-25-23(29-21)14-4-6-19(7-5-14)26-11-15-2-1-3-16(15)12-26/h4-10,13,15-16,28H,1-3,11-12H2/t15-,16+.

What are the key properties of 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde?

5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 408.50 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-1,3-thiazol-5-yl]-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 155143589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).