[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate

C32H20N4O2S2 — CID 89433031

IUPAC[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate
SMILESN#C/C(=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1)OC=O
InChIInChI=1S/C32H20N4O2S2/c33-20-26(38-21-37)19-27-15-18-30(39-27)29-17-16-28(31-32(29)35-40-34-31)22-11-13-25(14-12-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19,21H/b26-19-
InChIKeyDZOQJCQTDGTREC-XHPQRKPJSA-N
MW556.67 g/mol
LogP8.59
Rot. Bonds8

About [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate

[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate (PubChem CID 89433031) has the molecular formula C32H20N4O2S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate.

Molecular Properties

Compound Name[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate
PubChem CID89433031
Molecular FormulaC32H20N4O2S2
Molecular Weight556.67 g/mol
Exact Mass556.10
IUPAC Name[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate
SMILESN#C/C(=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1)OC=O
InChIInChI=1S/C32H20N4O2S2/c33-20-26(38-21-37)19-27-15-18-30(39-27)29-17-16-28(31-32(29)35-40-34-31)22-11-13-25(14-12-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19,21H/b26-19-
InChIKeyDZOQJCQTDGTREC-XHPQRKPJSA-N
XLogP8.59
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
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
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
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
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
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
(E)-2-cyano-3-[5-[4-[5-(N-phenylanilino)thiophen-2-yl]-2,1,3-benzoselenadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
CID 102398553
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732
(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123219950
2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate?
The IUPAC name of [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate (CID 89433031) is [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate.
What is the SMILES notation for [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate?
The canonical SMILES for [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate is N#C/C(=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1)OC=O.
What is the InChIKey of [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate?
The InChIKey is DZOQJCQTDGTREC-XHPQRKPJSA-N. The full InChI is InChI=1S/C32H20N4O2S2/c33-20-26(38-21-37)19-27-15-18-30(39-27)29-17-16-28(31-32(29)35-40-34-31)22-11-13-25(14-12-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19,21H/b26-19-.
What are the key properties of [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate?
[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate has a molecular weight of 556.67 g/mol, XLogP of 8.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate is sourced from PubChem (CID 89433031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).