(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione

C28H22N2O3S — CID 52946162

About (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione

(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione (PubChem CID 52946162) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol.

Molecular Properties

• Compound Name: (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
• PubChem CID: 52946162
• Molecular Formula: C28H22N2O3S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.14
• IUPAC Name: —
• SMILES: Cc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccccc32)C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C28H22N2O3S/c1-16-8-2-3-9-17(16)23-22-14-34-15-30(22)28(20-12-6-7-13-21(20)29-26(28)33)27(23)24(31)18-10-4-5-11-19(18)25(27)32/h2-13,22-23H,14-15H2,1H3,(H,29,33)/t22-,23-,28-/m0/s1
• InChIKey: FAHOBWWZJZJNNG-LXWOLXCRSA-N
• XLogP: 4.38
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione?

The IUPAC name of (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione (CID 52946162) is not available.

What is the SMILES notation for (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione?

The canonical SMILES for (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione is Cc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccccc32)C12C(=O)c1ccccc1C2=O.

What is the InChIKey of (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione?

The InChIKey is FAHOBWWZJZJNNG-LXWOLXCRSA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-16-8-2-3-9-17(16)23-22-14-34-15-30(22)28(20-12-6-7-13-21(20)29-26(28)33)27(23)24(31)18-10-4-5-11-19(18)25(27)32/h2-13,22-23H,14-15H2,1H3,(H,29,33)/t22-,23-,28-/m0/s1.

What are the key properties of (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione?

(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione has a molecular weight of 466.56 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione is sourced from PubChem (CID 52946162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).