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

C17H10BrN3OS — CID 1378012

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol
SMILESOc1c(/C=N/c2cccc3nsnc23)cc(Br)c2ccccc12
InChIInChI=1S/C17H10BrN3OS/c18-13-8-10(17(22)12-5-2-1-4-11(12)13)9-19-14-6-3-7-15-16(14)21-23-20-15/h1-9,22H/b19-9+
InChIKeyAHKNHNCHSAXLIZ-DJKKODMXSA-N
MW384.26 g/mol
LogP5.06
Rot. Bonds2

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol (PubChem CID 1378012) has the molecular formula C17H10BrN3OS and a molecular weight of 384.26 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol
PubChem CID1378012
Molecular FormulaC17H10BrN3OS
Molecular Weight384.26 g/mol
Exact Mass382.97
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol
SMILESOc1c(/C=N/c2cccc3nsnc23)cc(Br)c2ccccc12
InChIInChI=1S/C17H10BrN3OS/c18-13-8-10(17(22)12-5-2-1-4-11(12)13)9-19-14-6-3-7-15-16(14)21-23-20-15/h1-9,22H/b19-9+
InChIKeyAHKNHNCHSAXLIZ-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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Related Compounds

CID 794011
CID 794011
CID 754338
CID 754338
CID 1134228
CID 1134228
CID 1379171
CID 1379171
CID 779454
CID 779454
CID 4523561
CID 4523561
CID 171976977
CID 171976977

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol (CID 1378012) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol is Oc1c(/C=N/c2cccc3nsnc23)cc(Br)c2ccccc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol?
The InChIKey is AHKNHNCHSAXLIZ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H10BrN3OS/c18-13-8-10(17(22)12-5-2-1-4-11(12)13)9-19-14-6-3-7-15-16(14)21-23-20-15/h1-9,22H/b19-9+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-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 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromonaphthalen-1-ol is sourced from PubChem (CID 1378012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).