(3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C28H25N3O4S — CID 41020698

About (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

(3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 41020698) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

Molecular Properties

• Compound Name: (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• PubChem CID: 41020698
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• SMILES: Cc1ccc(C(=O)[C@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@]23C(=O)Nc2ccc(C)cc23)cc1
• InChI: InChI=1S/C28H25N3O4S/c1-16-3-6-19(7-4-16)26(32)25-24(18-8-10-20(11-9-18)31(34)35)23-14-36-15-30(23)28(25)21-13-17(2)5-12-22(21)29-27(28)33/h3-13,23-25H,14-15H2,1-2H3,(H,29,33)/t23-,24+,25+,28-/m0/s1
• InChIKey: QEKIEKMHKQUNFP-FQJHJXCSSA-N
• XLogP: 5.03
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The IUPAC name of (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 41020698) is (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

What is the SMILES notation for (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The canonical SMILES for (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is Cc1ccc(C(=O)[C@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@]23C(=O)Nc2ccc(C)cc23)cc1.

What is the InChIKey of (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The InChIKey is QEKIEKMHKQUNFP-FQJHJXCSSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-16-3-6-19(7-4-16)26(32)25-24(18-8-10-20(11-9-18)31(34)35)23-14-36-15-30(23)28(25)21-13-17(2)5-12-22(21)29-27(28)33/h3-13,23-25H,14-15H2,1-2H3,(H,29,33)/t23-,24+,25+,28-/m0/s1.

What are the key properties of (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

(3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 499.59 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 41020698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).