5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine

C14H11ClIN3S — CID 65473673

IUPAC5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2nsnc12)c1ccc(I)cc1
InChIInChI=1S/C14H11ClIN3S/c1-8(9-2-4-10(16)5-3-9)17-13-11(15)6-7-12-14(13)19-20-18-12/h2-8,17H,1H3
InChIKeySVXIIJLNXHYGRI-UHFFFAOYSA-N
MW415.69 g/mol
LogP5.12
Rot. Bonds3

About 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine

5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473673) has the molecular formula C14H11ClIN3S and a molecular weight of 415.69 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65473673
Molecular FormulaC14H11ClIN3S
Molecular Weight415.69 g/mol
Exact Mass414.94
IUPAC Name5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2nsnc12)c1ccc(I)cc1
InChIInChI=1S/C14H11ClIN3S/c1-8(9-2-4-10(16)5-3-9)17-13-11(15)6-7-12-14(13)19-20-18-12/h2-8,17H,1H3
InChIKeySVXIIJLNXHYGRI-UHFFFAOYSA-N
XLogP5.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol
CID 65473266
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
CID 103390190
5-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65474428
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile
CID 65476242
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
5-chloro-N-(2-methoxy-1-phenylethyl)-2,1,3-benzothiadiazol-4-amine
CID 103464333
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-(4-chlorophenyl)ethanol
CID 65476042
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 65475618
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 65473673) is 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine is CC(Nc1c(Cl)ccc2nsnc12)c1ccc(I)cc1.
What is the InChIKey of 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is SVXIIJLNXHYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClIN3S/c1-8(9-2-4-10(16)5-3-9)17-13-11(15)6-7-12-14(13)19-20-18-12/h2-8,17H,1H3.
What are the key properties of 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 415.69 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).