methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate

C10H8F2N2O3S — CID 134411249

IUPACmethyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)c2nc(N)sc2c1
InChIInChI=1S/C10H8F2N2O3S/c1-16-8(15)4-2-5(17-9(11)12)7-6(3-4)18-10(13)14-7/h2-3,9H,1H3,(H2,13,14)
InChIKeyVOWUUJQCHGUXGK-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate

methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate (PubChem CID 134411249) has the molecular formula C10H8F2N2O3S and a molecular weight of 274.25 g/mol. Its IUPAC name is methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
PubChem CID134411249
Molecular FormulaC10H8F2N2O3S
Molecular Weight274.25 g/mol
Exact Mass274.02
IUPAC Namemethyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)c2nc(N)sc2c1
InChIInChI=1S/C10H8F2N2O3S/c1-16-8(15)4-2-5(17-9(11)12)7-6(3-4)18-10(13)14-7/h2-3,9H,1H3,(H2,13,14)
InChIKeyVOWUUJQCHGUXGK-UHFFFAOYSA-N
XLogP2.27
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510
methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 165009883
methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 161113745
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate
CID 134284664
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid
CID 141044486
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
4-(difluoromethoxy)-3-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 31892120
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate (CID 134411249) is methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(OC(F)F)c2nc(N)sc2c1.
What is the InChIKey of methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?
The InChIKey is VOWUUJQCHGUXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3S/c1-16-8(15)4-2-5(17-9(11)12)7-6(3-4)18-10(13)14-7/h2-3,9H,1H3,(H2,13,14).
What are the key properties of methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?
methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate has a molecular weight of 274.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 134411249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).