5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane

C48H39Br2N9O3S3 — CID 158882088

About 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane

5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane (PubChem CID 158882088) has the molecular formula C48H39Br2N9O3S3 and a molecular weight of 1045.91 g/mol. Its IUPAC name is 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane.

Molecular Properties

• Compound Name: 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane
• PubChem CID: 158882088
• Molecular Formula: C48H39Br2N9O3S3
• Molecular Weight: 1045.91 g/mol
• Exact Mass: 1043.07
• IUPAC Name: 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane
• SMILES: C.C=C1Nc2ccc(Br)cc2C12NN=C(c1ccccc1)S2.C=C1Nc2ccc(Br)cc2C12NN=C(c1ccccc1O)S2.O=C1Nc2ccccc2C12NN=C(c1ccccc1O)S2
• InChI: InChI=1S/C16H12BrN3OS.C16H12BrN3S.C15H11N3O2S.CH4/c1-9-16(12-8-10(17)6-7-13(12)18-9)20-19-15(22-16)11-4-2-3-5-14(11)21;1-10-16(13-9-12(17)7-8-14(13)18-10)20-19-15(21-16)11-5-3-2-4-6-11;19-12-8-4-1-5-9(12)13-17-18-15(21-13)10-6-2-3-7-11(10)16-14(15)20;/h2-8,18,20-21H,1H2;2-9,18,20H,1H2;1-8,18-19H,(H,16,20);1H4
• InChIKey: JDDOGNXMIOPCNI-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 166.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.91
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane?

The IUPAC name of 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane (CID 158882088) is 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane.

What is the SMILES notation for 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane?

The canonical SMILES for 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane is C.C=C1Nc2ccc(Br)cc2C12NN=C(c1ccccc1)S2.C=C1Nc2ccc(Br)cc2C12NN=C(c1ccccc1O)S2.O=C1Nc2ccccc2C12NN=C(c1ccccc1O)S2.

What is the InChIKey of 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane?

The InChIKey is JDDOGNXMIOPCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3OS.C16H12BrN3S.C15H11N3O2S.CH4/c1-9-16(12-8-10(17)6-7-13(12)18-9)20-19-15(22-16)11-4-2-3-5-14(11)21;1-10-16(13-9-12(17)7-8-14(13)18-10)20-19-15(21-16)11-5-3-2-4-6-11;19-12-8-4-1-5-9(12)13-17-18-15(21-13)10-6-2-3-7-11(10)16-14(15)20;/h2-8,18,20-21H,1H2;2-9,18,20H,1H2;1-8,18-19H,(H,16,20);1H4.

What are the key properties of 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane?

5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane has a molecular weight of 1045.91 g/mol, XLogP of 11.02, 3 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane is sourced from PubChem (CID 158882088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).