1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol

C17H10BrN3OS — CID 1134228

IUPAC1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1/C=N/c1cccc2nsnc12
InChIInChI=1S/C17H10BrN3OS/c18-11-5-6-12-10(8-11)4-7-16(22)13(12)9-19-14-2-1-3-15-17(14)21-23-20-15/h1-9,22H/b19-9+
InChIKeyGZQROPMWAUYRDC-DJKKODMXSA-N
MW384.26 g/mol
LogP5.06
Rot. Bonds2

About 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol

1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol (PubChem CID 1134228) has the molecular formula C17H10BrN3OS and a molecular weight of 384.26 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol
PubChem CID1134228
Molecular FormulaC17H10BrN3OS
Molecular Weight384.26 g/mol
Exact Mass382.97
IUPAC Name1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1/C=N/c1cccc2nsnc12
InChIInChI=1S/C17H10BrN3OS/c18-11-5-6-12-10(8-11)4-7-16(22)13(12)9-19-14-2-1-3-15-17(14)21-23-20-15/h1-9,22H/b19-9+
InChIKeyGZQROPMWAUYRDC-DJKKODMXSA-N
XLogP5.06
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.26
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol (CID 1134228) is 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol is Oc1ccc2cc(Br)ccc2c1/C=N/c1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol?
The InChIKey is GZQROPMWAUYRDC-DJKKODMXSA-N. The full InChI is InChI=1S/C17H10BrN3OS/c18-11-5-6-12-10(8-11)4-7-16(22)13(12)9-19-14-2-1-3-15-17(14)21-23-20-15/h1-9,22H/b19-9+.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol?
1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol has a molecular weight of 384.26 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromonaphthalen-2-ol is sourced from PubChem (CID 1134228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).