5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine

C12H6ClIN4O2S — CID 106494539

IUPAC5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c(Cl)ccc3nsnc23)cc1I
InChIInChI=1S/C12H6ClIN4O2S/c13-7-2-3-9-12(17-21-16-9)11(7)15-6-1-4-10(18(19)20)8(14)5-6/h1-5,15H
InChIKeyQZNWNYYTESJRTM-UHFFFAOYSA-N
MW432.63 g/mol
LogP4.60
Rot. Bonds3

About 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 106494539) has the molecular formula C12H6ClIN4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID106494539
Molecular FormulaC12H6ClIN4O2S
Molecular Weight432.63 g/mol
Exact Mass431.89
IUPAC Name5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c(Cl)ccc3nsnc23)cc1I
InChIInChI=1S/C12H6ClIN4O2S/c13-7-2-3-9-12(17-21-16-9)11(7)15-6-1-4-10(18(19)20)8(14)5-6/h1-5,15H
InChIKeyQZNWNYYTESJRTM-UHFFFAOYSA-N
XLogP4.60
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine (CID 106494539) is 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine is O=[N+]([O-])c1ccc(Nc2c(Cl)ccc3nsnc23)cc1I.
What is the InChIKey of 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is QZNWNYYTESJRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClIN4O2S/c13-7-2-3-9-12(17-21-16-9)11(7)15-6-1-4-10(18(19)20)8(14)5-6/h1-5,15H.
What are the key properties of 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 432.63 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 106494539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).