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

C29H19Br2ClN2OS2 — CID 3356909

IUPAC1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc(Cl)c2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C29H19Br2ClN2OS2/c1-18(35)27-33-34(24-6-4-5-23(32)17-24)29(36-27)26-8-3-2-7-25(26)28(37-29,19-9-13-21(30)14-10-19)20-11-15-22(31)16-12-20/h2-17H,1H3
InChIKeyLLDAWHYRYJBRBT-UHFFFAOYSA-N
MW670.88 g/mol
LogP9.17
Rot. Bonds4

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

1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 3356909) has the molecular formula C29H19Br2ClN2OS2 and a molecular weight of 670.88 g/mol. Its IUPAC name is 1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID3356909
Molecular FormulaC29H19Br2ClN2OS2
Molecular Weight670.88 g/mol
Exact Mass667.90
IUPAC Name1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc(Cl)c2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C29H19Br2ClN2OS2/c1-18(35)27-33-34(24-6-4-5-23(32)17-24)29(36-27)26-8-3-2-7-25(26)28(37-29,19-9-13-21(30)14-10-19)20-11-15-22(31)16-12-20/h2-17H,1H3
InChIKeyLLDAWHYRYJBRBT-UHFFFAOYSA-N
XLogP9.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 59.17
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-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 3356909) is 1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2cccc(Cl)c2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12.
What is the InChIKey of 1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is LLDAWHYRYJBRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Br2ClN2OS2/c1-18(35)27-33-34(24-6-4-5-23(32)17-24)29(36-27)26-8-3-2-7-25(26)28(37-29,19-9-13-21(30)14-10-19)20-11-15-22(31)16-12-20/h2-17H,1H3.
What are the key properties of 1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3'-bis(4-bromophenyl)-4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 670.88 g/mol, XLogP of 9.17, 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-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 3356909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).