[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile

C14H8IN3S — CID 144923599

IUPAC[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile
SMILESN#C/I=C/c1ccc(-c2cccc3nsnc23)cc1
InChIInChI=1S/C14H8IN3S/c16-9-15-8-10-4-6-11(7-5-10)12-2-1-3-13-14(12)18-19-17-13/h1-8H
InChIKeyMIZNEAUIZSWFBH-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.96
Rot. Bonds2

About [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile

[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile (PubChem CID 144923599) has the molecular formula C14H8IN3S and a molecular weight of 377.21 g/mol. Its IUPAC name is [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile.

Molecular Properties

Compound Name[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile
PubChem CID144923599
Molecular FormulaC14H8IN3S
Molecular Weight377.21 g/mol
Exact Mass376.95
IUPAC Name[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile
SMILESN#C/I=C/c1ccc(-c2cccc3nsnc23)cc1
InChIInChI=1S/C14H8IN3S/c16-9-15-8-10-4-6-11(7-5-10)12-2-1-3-13-14(12)18-19-17-13/h1-8H
InChIKeyMIZNEAUIZSWFBH-UHFFFAOYSA-N
XLogP3.96
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
CID 175140946
4-(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole
CID 175252486
4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole
CID 102109689
4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole
CID 157221883
N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
CID 102592010
4-ethynyl-2,1,3-benzothiadiazole
CID 59560500
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2,1,3-benzothiadiazol-4-amine;methane
CID 142242922
[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methanamine
CID 170943912
4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline
CID 141196089
5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione
CID 123549205

Frequently Asked Questions

What is the IUPAC name of [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile?
The IUPAC name of [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile (CID 144923599) is [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile.
What is the SMILES notation for [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile?
The canonical SMILES for [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile is N#C/I=C/c1ccc(-c2cccc3nsnc23)cc1.
What is the InChIKey of [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile?
The InChIKey is MIZNEAUIZSWFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8IN3S/c16-9-15-8-10-4-6-11(7-5-10)12-2-1-3-13-14(12)18-19-17-13/h1-8H.
What are the key properties of [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile?
[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile has a molecular weight of 377.21 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile is sourced from PubChem (CID 144923599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).