5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde

C29H19N3OS2 — CID 102398558

IUPAC5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIInChI=1S/C29H19N3OS2/c33-19-24-15-18-27(34-24)26-17-16-25(28-29(26)31-35-30-28)20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19H
InChIKeySPNQRWGGCGTILA-UHFFFAOYSA-N
MW489.63 g/mol
LogP8.37
Rot. Bonds6

About 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde

5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde (PubChem CID 102398558) has the molecular formula C29H19N3OS2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
PubChem CID102398558
Molecular FormulaC29H19N3OS2
Molecular Weight489.63 g/mol
Exact Mass489.10
IUPAC Name5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIInChI=1S/C29H19N3OS2/c33-19-24-15-18-27(34-24)26-17-16-25(28-29(26)31-35-30-28)20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19H
InChIKeySPNQRWGGCGTILA-UHFFFAOYSA-N
XLogP8.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline
CID 102516014
[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate
CID 89433031
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
N,N-diphenyl-4-[1-[4-(N-phenylanilino)phenyl]-2,2-bis[5-[7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]aniline
CID 132937114
N,N-diphenyl-4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)aniline;N,N-diphenyl-4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)aniline
CID 158787180
5-[4-[2-[2-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]thiophene-2-carbaldehyde
CID 141409113
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102
5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde
CID 122502656
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
N-phenyl-N-[4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)phenyl]-3-[3-(N-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]anilino)phenyl]aniline
CID 138468981
5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione
CID 118530599

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde (CID 102398558) is 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1.
What is the InChIKey of 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
The InChIKey is SPNQRWGGCGTILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3OS2/c33-19-24-15-18-27(34-24)26-17-16-25(28-29(26)31-35-30-28)20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19H.
What are the key properties of 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde has a molecular weight of 489.63 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 102398558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).