3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol

C17H10BrN3OS — CID 171976977

IUPAC3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol
SMILESOc1cc2cc(Br)ccc2cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C17H10BrN3OS/c18-13-5-4-10-6-12(16(22)8-11(10)7-13)9-19-14-2-1-3-15-17(14)21-23-20-15/h1-9,22H/b19-9+
InChIKeyUCOCCJPKAORDKF-DJKKODMXSA-N
MW384.26 g/mol
LogP5.06
Rot. Bonds2

About 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol

3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol (PubChem CID 171976977) has the molecular formula C17H10BrN3OS and a molecular weight of 384.26 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol
PubChem CID171976977
Molecular FormulaC17H10BrN3OS
Molecular Weight384.26 g/mol
Exact Mass382.97
IUPAC Name3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol
SMILESOc1cc2cc(Br)ccc2cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C17H10BrN3OS/c18-13-5-4-10-6-12(16(22)8-11(10)7-13)9-19-14-2-1-3-15-17(14)21-23-20-15/h1-9,22H/b19-9+
InChIKeyUCOCCJPKAORDKF-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 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol (CID 171976977) is 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol is Oc1cc2cc(Br)ccc2cc1/C=N/c1cccc2nsnc12.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol?
The InChIKey is UCOCCJPKAORDKF-DJKKODMXSA-N. The full InChI is InChI=1S/C17H10BrN3OS/c18-13-5-4-10-6-12(16(22)8-11(10)7-13)9-19-14-2-1-3-15-17(14)21-23-20-15/h1-9,22H/b19-9+.
What are the key properties of 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol?
3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-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 3-(2,1,3-benzothiadiazol-4-yliminomethyl)-7-bromonaphthalen-2-ol is sourced from PubChem (CID 171976977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).