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

C17H11N3OS — CID 794011

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol
SMILESOc1c(/C=N/c2cccc3nsnc23)ccc2ccccc12
InChIInChI=1S/C17H11N3OS/c21-17-12(9-8-11-4-1-2-5-13(11)17)10-18-14-6-3-7-15-16(14)20-22-19-15/h1-10,21H/b18-10+
InChIKeySASMOPOIRXAUAD-VCHYOVAHSA-N
MW305.36 g/mol
LogP4.30
Rot. Bonds2

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol (PubChem CID 794011) has the molecular formula C17H11N3OS and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol
PubChem CID794011
Molecular FormulaC17H11N3OS
Molecular Weight305.36 g/mol
Exact Mass305.06
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol
SMILESOc1c(/C=N/c2cccc3nsnc23)ccc2ccccc12
InChIInChI=1S/C17H11N3OS/c21-17-12(9-8-11-4-1-2-5-13(11)17)10-18-14-6-3-7-15-16(14)20-22-19-15/h1-10,21H/b18-10+
InChIKeySASMOPOIRXAUAD-VCHYOVAHSA-N
XLogP4.30
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.30
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

2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-5-methylphenol
CID 794146
1-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-6-bromo-2-naphthol
CID 1134228
2-(Benzotriazol-1-ylmethyl)naphthalen-1-ol
CID 4328897
1-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-2-naphthol
CID 779454
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-methylphenol
CID 793990
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-ol
CID 1378007
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromo-1-naphthol
CID 1378012
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
2-[Benzotriazol-2-yl(phenyl)methyl]naphthalen-1-ol
CID 4555826
1-{(E)-[(5-methyl-2,1,3-benzothiadiazol-4-yl)imino]methyl}naphthalen-2-ol
CID 4523561
1-(2H-benzotriazol-5-yliminomethyl)naphthalen-2-ol
CID 135978915
3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol
CID 139971262

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol (CID 794011) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol is Oc1c(/C=N/c2cccc3nsnc23)ccc2ccccc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol?
The InChIKey is SASMOPOIRXAUAD-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H11N3OS/c21-17-12(9-8-11-4-1-2-5-13(11)17)10-18-14-6-3-7-15-16(14)20-22-19-15/h1-10,21H/b18-10+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)naphthalen-1-ol has a molecular weight of 305.36 g/mol, XLogP of 4.30, 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)naphthalen-1-ol is sourced from PubChem (CID 794011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).