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

C29H19Br2N3O3S2 — CID 4024845

IUPAC1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C29H19Br2N3O3S2/c1-18(35)27-32-33(23-14-16-24(17-15-23)34(36)37)29(38-27)26-5-3-2-4-25(26)28(39-29,19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h2-17H,1H3
InChIKeyNINWTFVGAXOBQD-UHFFFAOYSA-N
MW681.43 g/mol
LogP8.42
Rot. Bonds5

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

1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 4024845) has the molecular formula C29H19Br2N3O3S2 and a molecular weight of 681.43 g/mol. Its IUPAC name is 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID4024845
Molecular FormulaC29H19Br2N3O3S2
Molecular Weight681.43 g/mol
Exact Mass678.92
IUPAC Name1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C29H19Br2N3O3S2/c1-18(35)27-32-33(23-14-16-24(17-15-23)34(36)37)29(38-27)26-5-3-2-4-25(26)28(39-29,19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h2-17H,1H3
InChIKeyNINWTFVGAXOBQD-UHFFFAOYSA-N
XLogP8.42
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.43
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 4024845) is 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)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-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12.
What is the InChIKey of 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is NINWTFVGAXOBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Br2N3O3S2/c1-18(35)27-32-33(23-14-16-24(17-15-23)34(36)37)29(38-27)26-5-3-2-4-25(26)28(39-29,19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h2-17H,1H3.
What are the key properties of 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 681.43 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3',3'-bis(4-bromophenyl)-4-(4-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 4024845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).