methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate

C17H15F2N3O4S — CID 161113745

IUPACmethyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N)sc2c1.COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C9H7FN2O2S.C8H8FNO2/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7;1-12-8(11)5-2-3-7(10)6(9)4-5/h2-3H,1H3,(H2,11,12);2-4H,10H2,1H3
InChIKeyUKAQXQPHHHKSFA-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.00
Rot. Bonds2

About methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate

methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 161113745) has the molecular formula C17H15F2N3O4S and a molecular weight of 395.39 g/mol. Its IUPAC name is methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
PubChem CID161113745
Molecular FormulaC17H15F2N3O4S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Namemethyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N)sc2c1.COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C9H7FN2O2S.C8H8FNO2/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7;1-12-8(11)5-2-3-7(10)6(9)4-5/h2-3H,1H3,(H2,11,12);2-4H,10H2,1H3
InChIKeyUKAQXQPHHHKSFA-UHFFFAOYSA-N
XLogP3.00
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 165009883
methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510
methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
CID 134411249
methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 139405053
methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate
CID 175901202
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-fluorobenzoate
CID 62793074
ethane;6-ethyl-4-fluoro-1,3-benzothiazol-2-amine
CID 143324079
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium
CID 134852120

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 161113745) is methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(F)c2nc(N)sc2c1.COC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate?
The InChIKey is UKAQXQPHHHKSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S.C8H8FNO2/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7;1-12-8(11)5-2-3-7(10)6(9)4-5/h2-3H,1H3,(H2,11,12);2-4H,10H2,1H3.
What are the key properties of methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate?
methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 395.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 161113745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).