ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate

C11H12FNO2S — CID 153359285

IUPACethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C)S2
InChIInChI=1S/C11H12FNO2S/c1-3-15-11(14)8-5-10-7(4-9(8)12)6-13(2)16-10/h4-5H,3,6H2,1-2H3
InChIKeyVILSGGYVOFTHGO-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.45
Rot. Bonds2

About ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate

ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate (PubChem CID 153359285) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate
PubChem CID153359285
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Nameethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C)S2
InChIInChI=1S/C11H12FNO2S/c1-3-15-11(14)8-5-10-7(4-9(8)12)6-13(2)16-10/h4-5H,3,6H2,1-2H3
InChIKeyVILSGGYVOFTHGO-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate (CID 153359285) is ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate is CCOC(=O)c1cc2c(cc1F)CN(C)S2.
What is the InChIKey of ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate?
The InChIKey is VILSGGYVOFTHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-3-15-11(14)8-5-10-7(4-9(8)12)6-13(2)16-10/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate?
ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 153359285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).