5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine

C15H18ClN3OS — CID 65474441

IUPAC5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine
SMILESCC1(C)C(Nc2c(Cl)ccc3nsnc23)C2CCCOC21
InChIInChI=1S/C15H18ClN3OS/c1-15(2)13(8-4-3-7-20-14(8)15)17-11-9(16)5-6-10-12(11)19-21-18-10/h5-6,8,13-14,17H,3-4,7H2,1-2H3
InChIKeyJVNWCJFQBKVMDC-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.96
Rot. Bonds2

About 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65474441) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65474441
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine
SMILESCC1(C)C(Nc2c(Cl)ccc3nsnc23)C2CCCOC21
InChIInChI=1S/C15H18ClN3OS/c1-15(2)13(8-4-3-7-20-14(8)15)17-11-9(16)5-6-10-12(11)19-21-18-10/h5-6,8,13-14,17H,3-4,7H2,1-2H3
InChIKeyJVNWCJFQBKVMDC-UHFFFAOYSA-N
XLogP3.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine (CID 65474441) is 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine is CC1(C)C(Nc2c(Cl)ccc3nsnc23)C2CCCOC21.
What is the InChIKey of 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is JVNWCJFQBKVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-15(2)13(8-4-3-7-20-14(8)15)17-11-9(16)5-6-10-12(11)19-21-18-10/h5-6,8,13-14,17H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 323.85 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65474441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).