ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate

C18H17FN2O5S — CID 7245843

IUPACethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17FN2O5S/c1-2-26-17(22)12-20-15-5-3-4-6-16(15)27(24,25)21(18(20)23)11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3
InChIKeyJLBQWQDMGKGPFW-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate

ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate (PubChem CID 7245843) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate
PubChem CID7245843
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Nameethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17FN2O5S/c1-2-26-17(22)12-20-15-5-3-4-6-16(15)27(24,25)21(18(20)23)11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3
InChIKeyJLBQWQDMGKGPFW-UHFFFAOYSA-N
XLogP2.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate (CID 7245843) is ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate is CCOC(=O)CN1C(=O)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate?
The InChIKey is JLBQWQDMGKGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c1-2-26-17(22)12-20-15-5-3-4-6-16(15)27(24,25)21(18(20)23)11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate?
ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate has a molecular weight of 392.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetate is sourced from PubChem (CID 7245843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).