(5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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

C27H18BrClN2O3S — CID 52942762

About (5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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 52942762) has the molecular formula C27H18BrClN2O3S and a molecular weight of 565.88 g/mol.

Molecular Properties

• Compound Name: (5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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: 52942762
• Molecular Formula: C27H18BrClN2O3S
• Molecular Weight: 565.88 g/mol
• Exact Mass: 563.99
• IUPAC Name: —
• SMILES: O=C1c2ccccc2C(=O)C12[C@@H](c1ccccc1Br)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc(Cl)cc21
• InChI: InChI=1S/C27H18BrClN2O3S/c28-19-8-4-3-7-17(19)22-21-12-35-13-31(21)27(18-11-14(29)9-10-20(18)30-25(27)34)26(22)23(32)15-5-1-2-6-16(15)24(26)33/h1-11,21-22H,12-13H2,(H,30,34)/t21-,22-,27-/m0/s1
• InChIKey: ONCURHDREMDJMN-BERHBOFZSA-N
• XLogP: 5.49
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.88
LogP ≤ 5	5.49
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'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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 52942762) is not available.

What is the SMILES notation for (5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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 O=C1c2ccccc2C(=O)C12[C@@H](c1ccccc1Br)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc(Cl)cc21.

What is the InChIKey of (5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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 ONCURHDREMDJMN-BERHBOFZSA-N. The full InChI is InChI=1S/C27H18BrClN2O3S/c28-19-8-4-3-7-17(19)22-21-12-35-13-31(21)27(18-11-14(29)9-10-20(18)30-25(27)34)26(22)23(32)15-5-1-2-6-16(15)24(26)33/h1-11,21-22H,12-13H2,(H,30,34)/t21-,22-,27-/m0/s1.

What are the key properties of (5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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 565.88 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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 52942762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).