1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol

C18H13N3OS — CID 4523561

IUPAC1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESCc1ccc2nsnc2c1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C18H13N3OS/c1-11-6-8-15-18(21-23-20-15)17(11)19-10-14-13-5-3-2-4-12(13)7-9-16(14)22/h2-10,22H,1H3/b19-10+
InChIKeyLHTWUEJFOKEFTD-VXLYETTFSA-N
MW319.39 g/mol
LogP4.61
Rot. Bonds2

About 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol

1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol (PubChem CID 4523561) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol
PubChem CID4523561
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESCc1ccc2nsnc2c1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C18H13N3OS/c1-11-6-8-15-18(21-23-20-15)17(11)19-10-14-13-5-3-2-4-12(13)7-9-16(14)22/h2-10,22H,1H3/b19-10+
InChIKeyLHTWUEJFOKEFTD-VXLYETTFSA-N
XLogP4.61
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.61
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-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol (CID 4523561) is 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol is Cc1ccc2nsnc2c1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol?
The InChIKey is LHTWUEJFOKEFTD-VXLYETTFSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-11-6-8-15-18(21-23-20-15)17(11)19-10-14-13-5-3-2-4-12(13)7-9-16(14)22/h2-10,22H,1H3/b19-10+.
What are the key properties of 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol?
1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol has a molecular weight of 319.39 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 4523561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).