naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate

C18H12N2O2S — CID 22403369

IUPACnaphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1cccc2nnsc12
InChIInChI=1S/C18H12N2O2S/c21-18(15-9-4-10-16-17(15)23-20-19-16)22-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2
InChIKeyUUJZTYDDXSALLA-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.20
Rot. Bonds3

About naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate

naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate (PubChem CID 22403369) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate
PubChem CID22403369
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Namenaphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1cccc2nnsc12
InChIInChI=1S/C18H12N2O2S/c21-18(15-9-4-10-16-17(15)23-20-19-16)22-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2
InChIKeyUUJZTYDDXSALLA-UHFFFAOYSA-N
XLogP4.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate (CID 22403369) is naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate is O=C(OCc1cccc2ccccc12)c1cccc2nnsc12.
What is the InChIKey of naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate?
The InChIKey is UUJZTYDDXSALLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c21-18(15-9-4-10-16-17(15)23-20-19-16)22-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2.
What are the key properties of naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate?
naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate is sourced from PubChem (CID 22403369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).