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

C29H21ClN2OS2 — CID 3354380

IUPAC1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C29H21ClN2OS2/c1-20(33)27-31-32(24-18-16-23(30)17-19-24)29(34-27)26-15-9-8-14-25(26)28(35-29,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19H,1H3
InChIKeyZZFSURDZCSWAMF-UHFFFAOYSA-N
MW513.09 g/mol
LogP7.64
Rot. Bonds4

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

1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 3354380) has the molecular formula C29H21ClN2OS2 and a molecular weight of 513.09 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID3354380
Molecular FormulaC29H21ClN2OS2
Molecular Weight513.09 g/mol
Exact Mass512.08
IUPAC Name1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C29H21ClN2OS2/c1-20(33)27-31-32(24-18-16-23(30)17-19-24)29(34-27)26-15-9-8-14-25(26)28(35-29,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19H,1H3
InChIKeyZZFSURDZCSWAMF-UHFFFAOYSA-N
XLogP7.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.09
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 3354380) is 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is ZZFSURDZCSWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2OS2/c1-20(33)27-31-32(24-18-16-23(30)17-19-24)29(34-27)26-15-9-8-14-25(26)28(35-29,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19H,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 513.09 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 3354380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).