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

C22H28BrF2N3O4S2 — CID 165009883

IUPACmethane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESC.C.C.C.COC(=O)c1cc(F)c2nc(Br)sc2c1.COC(=O)c1cc(F)c2nc(N)sc2c1
InChIInChI=1S/C9H5BrFNO2S.C9H7FN2O2S.4CH4/c1-14-8(13)4-2-5(11)7-6(3-4)15-9(10)12-7;1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7;;;;/h2-3H,1H3;2-3H,1H3,(H2,11,12);4*1H4
InChIKeyJNOUORDOKSUTQC-UHFFFAOYSA-N
MW580.52 g/mol
LogP7.33
Rot. Bonds2

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

methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 165009883) has the molecular formula C22H28BrF2N3O4S2 and a molecular weight of 580.52 g/mol. Its IUPAC name is methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
PubChem CID165009883
Molecular FormulaC22H28BrF2N3O4S2
Molecular Weight580.52 g/mol
Exact Mass579.07
IUPAC Namemethane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESC.C.C.C.COC(=O)c1cc(F)c2nc(Br)sc2c1.COC(=O)c1cc(F)c2nc(N)sc2c1
InChIInChI=1S/C9H5BrFNO2S.C9H7FN2O2S.4CH4/c1-14-8(13)4-2-5(11)7-6(3-4)15-9(10)12-7;1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7;;;;/h2-3H,1H3;2-3H,1H3,(H2,11,12);4*1H4
InChIKeyJNOUORDOKSUTQC-UHFFFAOYSA-N
XLogP7.33
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 161113745
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 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate
CID 134284664
methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate
CID 175901202
ethane;6-ethyl-4-fluoro-1,3-benzothiazol-2-amine
CID 143324079
4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid
CID 139407028
dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium
CID 134852120
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3,5-dichloro-4-methoxybenzamide
CID 91680662
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 6-bromo-8-fluoroquinoline-3-carboxylate
CID 138106125

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 165009883) is methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate is C.C.C.C.COC(=O)c1cc(F)c2nc(Br)sc2c1.COC(=O)c1cc(F)c2nc(N)sc2c1.
What is the InChIKey of methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate?
The InChIKey is JNOUORDOKSUTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2S.C9H7FN2O2S.4CH4/c1-14-8(13)4-2-5(11)7-6(3-4)15-9(10)12-7;1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7;;;;/h2-3H,1H3;2-3H,1H3,(H2,11,12);4*1H4.
What are the key properties of methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate?
methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 580.52 g/mol, XLogP of 7.33, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 165009883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).