methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate

C12H13FN2O5S — CID 104699818

IUPACmethyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1cc(N2CCS(=O)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O5S/c1-20-12(16)8-6-10(11(15(17)18)7-9(8)13)14-2-4-21(19)5-3-14/h6-7H,2-5H2,1H3
InChIKeyFYVWUIINMRLZEV-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.09
Rot. Bonds3

About methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate

methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate (PubChem CID 104699818) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
PubChem CID104699818
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Namemethyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1cc(N2CCS(=O)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O5S/c1-20-12(16)8-6-10(11(15(17)18)7-9(8)13)14-2-4-21(19)5-3-14/h6-7H,2-5H2,1H3
InChIKeyFYVWUIINMRLZEV-UHFFFAOYSA-N
XLogP1.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083
methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate
CID 162517365
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699097
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
CID 170630233
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate?
The IUPAC name of methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate (CID 104699818) is methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate is COC(=O)c1cc(N2CCS(=O)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate?
The InChIKey is FYVWUIINMRLZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-20-12(16)8-6-10(11(15(17)18)7-9(8)13)14-2-4-21(19)5-3-14/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate?
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate has a molecular weight of 316.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate is sourced from PubChem (CID 104699818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).