methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

C12H13ClFNO4S — CID 65170891

IUPACmethyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2ccc(F)cc2Cl)N1
InChIInChI=1S/C12H13ClFNO4S/c1-19-12(16)11-6-20(17,18)5-10(15-11)8-3-2-7(14)4-9(8)13/h2-4,10-11,15H,5-6H2,1H3
InChIKeyRTNGZVWUAFLTIX-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.08
Rot. Bonds2

About methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (PubChem CID 65170891) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
PubChem CID65170891
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Namemethyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2ccc(F)cc2Cl)N1
InChIInChI=1S/C12H13ClFNO4S/c1-19-12(16)11-6-20(17,18)5-10(15-11)8-3-2-7(14)4-9(8)13/h2-4,10-11,15H,5-6H2,1H3
InChIKeyRTNGZVWUAFLTIX-UHFFFAOYSA-N
XLogP1.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (CID 65170891) is methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)(=O)CC(c2ccc(F)cc2Cl)N1.
What is the InChIKey of methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The InChIKey is RTNGZVWUAFLTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c1-19-12(16)11-6-20(17,18)5-10(15-11)8-3-2-7(14)4-9(8)13/h2-4,10-11,15H,5-6H2,1H3.
What are the key properties of methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65170891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).