1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C69H57ClFN9O3S3 — CID 159652797

About 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 159652797) has the molecular formula C69H57ClFN9O3S3 and a molecular weight of 1210.93 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
• PubChem CID: 159652797
• Molecular Formula: C69H57ClFN9O3S3
• Molecular Weight: 1210.93 g/mol
• Exact Mass: 1209.34
• IUPAC Name: 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
• SMILES: C.Cc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2CCc1ccccc1.O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C12NN=C(c1ccccc1)S2.O=C1N(Cc2ccc(F)cc2)c2ccccc2C12NN=C(c1ccccc1)S2
• InChI: InChI=1S/C24H21N3OS.C22H16ClN3OS.C22H16FN3OS.CH4/c1-17-12-13-21-20(16-17)24(26-25-22(29-24)19-10-6-3-7-11-19)23(28)27(21)15-14-18-8-4-2-5-9-18;2*23-17-12-10-15(11-13-17)14-26-19-9-5-4-8-18(19)22(21(26)27)25-24-20(28-22)16-6-2-1-3-7-16;/h2-13,16,26H,14-15H2,1H3;2*1-13,25H,14H2;1H4
• InChIKey: MRUDHKDVYDURIA-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 134.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.93
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?

The IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 159652797) is 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?

The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is C.Cc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2CCc1ccccc1.O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C12NN=C(c1ccccc1)S2.O=C1N(Cc2ccc(F)cc2)c2ccccc2C12NN=C(c1ccccc1)S2.

What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?

The InChIKey is MRUDHKDVYDURIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS.C22H16ClN3OS.C22H16FN3OS.CH4/c1-17-12-13-21-20(16-17)24(26-25-22(29-24)19-10-6-3-7-11-19)23(28)27(21)15-14-18-8-4-2-5-9-18;2*23-17-12-10-15(11-13-17)14-26-19-9-5-4-8-18(19)22(21(26)27)25-24-20(28-22)16-6-2-1-3-7-16;/h2-13,16,26H,14-15H2,1H3;2*1-13,25H,14H2;1H4.

What are the key properties of 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?

1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 1210.93 g/mol, XLogP of 14.03, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 159652797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).