methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate

C15H11F2N3O2S — CID 123285838

IUPACmethyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate
SMILESCOC(=O)c1cc2snnc2c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C15H11F2N3O2S/c1-7-3-4-10(9(16)5-7)18-13-8(15(21)22-2)6-11-14(12(13)17)19-20-23-11/h3-6,18H,1-2H3
InChIKeyQSYAHPDMSZXBJH-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.81
Rot. Bonds3

About methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate

methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate (PubChem CID 123285838) has the molecular formula C15H11F2N3O2S and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate
PubChem CID123285838
Molecular FormulaC15H11F2N3O2S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Namemethyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate
SMILESCOC(=O)c1cc2snnc2c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C15H11F2N3O2S/c1-7-3-4-10(9(16)5-7)18-13-8(15(21)22-2)6-11-14(12(13)17)19-20-23-11/h3-6,18H,1-2H3
InChIKeyQSYAHPDMSZXBJH-UHFFFAOYSA-N
XLogP3.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 123219286
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid
CID 123796691
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
CID 166677751
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
methyl 5-(2-fluoro-4-methylanilino)pyrazine-2-carboxylate
CID 114059713
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate?
The IUPAC name of methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate (CID 123285838) is methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate.
What is the SMILES notation for methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate?
The canonical SMILES for methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate is COC(=O)c1cc2snnc2c(F)c1Nc1ccc(C)cc1F.
What is the InChIKey of methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate?
The InChIKey is QSYAHPDMSZXBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O2S/c1-7-3-4-10(9(16)5-7)18-13-8(15(21)22-2)6-11-14(12(13)17)19-20-23-11/h3-6,18H,1-2H3.
What are the key properties of methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate?
methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate has a molecular weight of 335.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate is sourced from PubChem (CID 123285838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).