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

C27H23N3O4S — CID 40819305

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

(3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 40819305) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-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: (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• PubChem CID: 40819305
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• SMILES: Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21
• InChI: InChI=1S/C27H23N3O4S/c1-16-10-11-21-20(12-16)27(26(32)28-21)24(25(31)17-6-3-2-4-7-17)23(22-14-35-15-29(22)27)18-8-5-9-19(13-18)30(33)34/h2-13,22-24H,14-15H2,1H3,(H,28,32)/t22-,23+,24+,27-/m1/s1
• InChIKey: CIEPJQVBYARERO-PSELDJGJSA-N
• XLogP: 4.72
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	4.72
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 (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-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 (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 40819305) is (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-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 (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-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 (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21.

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

The InChIKey is CIEPJQVBYARERO-PSELDJGJSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-16-10-11-21-20(12-16)27(26(32)28-21)24(25(31)17-6-3-2-4-7-17)23(22-14-35-15-29(22)27)18-8-5-9-19(13-18)30(33)34/h2-13,22-24H,14-15H2,1H3,(H,28,32)/t22-,23+,24+,27-/m1/s1.

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

(3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-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 485.57 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-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 40819305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).