(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one

C25H16N2O2S — CID 50883720

IUPAC(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(/N=N/c4ccccc4)cc3)o2)Sc2ccccc21
InChIInChI=1S/C25H16N2O2S/c28-25-21-8-4-5-9-23(21)30-24(25)16-20-14-15-22(29-20)17-10-12-19(13-11-17)27-26-18-6-2-1-3-7-18/h1-16H/b24-16-,27-26+
InChIKeyHHYNSEKTBKZTHB-AGGBOBLOSA-N
MW408.48 g/mol
LogP7.69
Rot. Bonds4

About (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 50883720) has the molecular formula C25H16N2O2S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
PubChem CID50883720
Molecular FormulaC25H16N2O2S
Molecular Weight408.48 g/mol
Exact Mass408.09
IUPAC Name(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(/N=N/c4ccccc4)cc3)o2)Sc2ccccc21
InChIInChI=1S/C25H16N2O2S/c28-25-21-8-4-5-9-23(21)30-24(25)16-20-14-15-22(29-20)17-10-12-19(13-11-17)27-26-18-6-2-1-3-7-18/h1-16H/b24-16-,27-26+
InChIKeyHHYNSEKTBKZTHB-AGGBOBLOSA-N
XLogP7.69
TPSA54.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 4532460
N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
CID 168893632
2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 700355
2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
CID 168893620
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 176602237
(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 138675424
2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 75575234
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
CID 168893561
N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide
CID 168893579

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (CID 50883720) is (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc(-c3ccc(/N=N/c4ccccc4)cc3)o2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The InChIKey is HHYNSEKTBKZTHB-AGGBOBLOSA-N. The full InChI is InChI=1S/C25H16N2O2S/c28-25-21-8-4-5-9-23(21)30-24(25)16-20-14-15-22(29-20)17-10-12-19(13-11-17)27-26-18-6-2-1-3-7-18/h1-16H/b24-16-,27-26+.
What are the key properties of (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 408.48 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 50883720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).