1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone

C29H20Br2N2OS2 — CID 4236066

IUPAC1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C29H20Br2N2OS2/c1-19(34)27-32-33(24-7-3-2-4-8-24)29(35-27)26-10-6-5-9-25(26)28(36-29,20-11-15-22(30)16-12-20)21-13-17-23(31)18-14-21/h2-18H,1H3
InChIKeyHYMDZSQQNDLKOD-UHFFFAOYSA-N
MW636.43 g/mol
LogP8.52
Rot. Bonds4

About 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone

1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 4236066) has the molecular formula C29H20Br2N2OS2 and a molecular weight of 636.43 g/mol. Its IUPAC name is 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID4236066
Molecular FormulaC29H20Br2N2OS2
Molecular Weight636.43 g/mol
Exact Mass633.94
IUPAC Name1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C29H20Br2N2OS2/c1-19(34)27-32-33(24-7-3-2-4-8-24)29(35-27)26-10-6-5-9-25(26)28(36-29,20-11-15-22(30)16-12-20)21-13-17-23(31)18-14-21/h2-18H,1H3
InChIKeyHYMDZSQQNDLKOD-UHFFFAOYSA-N
XLogP8.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.43
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 4236066) is 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12.
What is the InChIKey of 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is HYMDZSQQNDLKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2N2OS2/c1-19(34)27-32-33(24-7-3-2-4-8-24)29(35-27)26-10-6-5-9-25(26)28(36-29,20-11-15-22(30)16-12-20)21-13-17-23(31)18-14-21/h2-18H,1H3.
What are the key properties of 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 636.43 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 4236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).