(7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one

C24H30N2O2S — CID 67753595

About (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one

(7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one (PubChem CID 67753595) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one.

Molecular Properties

• Compound Name: (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
• PubChem CID: 67753595
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
• SMILES: CCCCCCOC1[C@@H]2CSC(c3ccccc3)N2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C24H30N2O2S/c1-2-3-4-11-16-28-22-21-18-29-23(20-14-9-6-10-15-20)26(21)24(27)25(22)17-19-12-7-5-8-13-19/h5-10,12-15,21-23H,2-4,11,16-18H2,1H3/t21-,22?,23?/m0/s1
• InChIKey: HVGOXKCZDDRCPF-UVKLAMSESA-N
• XLogP: 5.66
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one?

The IUPAC name of (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one (CID 67753595) is (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one.

What is the SMILES notation for (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one?

The canonical SMILES for (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one is CCCCCCOC1[C@@H]2CSC(c3ccccc3)N2C(=O)N1Cc1ccccc1.

What is the InChIKey of (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one?

The InChIKey is HVGOXKCZDDRCPF-UVKLAMSESA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-2-3-4-11-16-28-22-21-18-29-23(20-14-9-6-10-15-20)26(21)24(27)25(22)17-19-12-7-5-8-13-19/h5-10,12-15,21-23H,2-4,11,16-18H2,1H3/t21-,22?,23?/m0/s1.

What are the key properties of (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one?

(7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one has a molecular weight of 410.58 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one is sourced from PubChem (CID 67753595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).