methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate

C11H8FNO2S — CID 139405053

IUPACmethyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESC=Cc1nc2c(F)cc(C(=O)OC)cc2s1
InChIInChI=1S/C11H8FNO2S/c1-3-9-13-10-7(12)4-6(11(14)15-2)5-8(10)16-9/h3-5H,1H2,2H3
InChIKeyOGRKCKQCUMGTIK-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.87
Rot. Bonds2

About methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate

methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 139405053) has the molecular formula C11H8FNO2S and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate
PubChem CID139405053
Molecular FormulaC11H8FNO2S
Molecular Weight237.25 g/mol
Exact Mass237.03
IUPAC Namemethyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESC=Cc1nc2c(F)cc(C(=O)OC)cc2s1
InChIInChI=1S/C11H8FNO2S/c1-3-9-13-10-7(12)4-6(11(14)15-2)5-8(10)16-9/h3-5H,1H2,2H3
InChIKeyOGRKCKQCUMGTIK-UHFFFAOYSA-N
XLogP2.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 161113745
methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate
CID 175901202
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510
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
methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate
CID 172758679
methyl 2,6-bis(prop-2-enoylamino)pyridine-4-carboxylate
CID 134294558
ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
CID 145002118
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
CID 134411249

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 139405053) is methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate is C=Cc1nc2c(F)cc(C(=O)OC)cc2s1.
What is the InChIKey of methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate?
The InChIKey is OGRKCKQCUMGTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2S/c1-3-9-13-10-7(12)4-6(11(14)15-2)5-8(10)16-9/h3-5H,1H2,2H3.
What are the key properties of methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate?
methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 139405053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).