(3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 40979552

About (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

(3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 40979552) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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: (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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: 40979552
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• SMILES: Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21
• InChI: InChI=1S/C28H25N3O4S/c1-16-12-17(2)25-21(13-16)28(27(33)29-25)24(26(32)19-6-4-3-5-7-19)23(22-14-36-15-30(22)28)18-8-10-20(11-9-18)31(34)35/h3-13,22-24H,14-15H2,1-2H3,(H,29,33)/t22-,23+,24-,28-/m1/s1
• InChIKey: LTUBORRLMJGHQI-GFXAMXPBSA-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 (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 40979552) is (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21.

What is the InChIKey of (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 LTUBORRLMJGHQI-GFXAMXPBSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-16-12-17(2)25-21(13-16)28(27(33)29-25)24(26(32)19-6-4-3-5-7-19)23(22-14-36-15-30(22)28)18-8-10-20(11-9-18)31(34)35/h3-13,22-24H,14-15H2,1-2H3,(H,29,33)/t22-,23+,24-,28-/m1/s1.

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

(3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 (3S,6'S,7'S,7'aS)-6'-benzoyl-5,7-dimethyl-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 40979552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).