methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate

C13H16ClNO4S — CID 65171145

IUPACmethyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)C(C)C(c2cccc(Cl)c2)N1
InChIInChI=1S/C13H16ClNO4S/c1-8-12(9-4-3-5-10(14)6-9)15-11(13(16)19-2)7-20(8,17)18/h3-6,8,11-12,15H,7H2,1-2H3
InChIKeyRZWVADAIOWYUFP-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.33
Rot. Bonds2

About methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate

methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate (PubChem CID 65171145) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate
PubChem CID65171145
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)C(C)C(c2cccc(Cl)c2)N1
InChIInChI=1S/C13H16ClNO4S/c1-8-12(9-4-3-5-10(14)6-9)15-11(13(16)19-2)7-20(8,17)18/h3-6,8,11-12,15H,7H2,1-2H3
InChIKeyRZWVADAIOWYUFP-UHFFFAOYSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate (CID 65171145) is methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)(=O)C(C)C(c2cccc(Cl)c2)N1.
What is the InChIKey of methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The InChIKey is RZWVADAIOWYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-12(9-4-3-5-10(14)6-9)15-11(13(16)19-2)7-20(8,17)18/h3-6,8,11-12,15H,7H2,1-2H3.
What are the key properties of methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate?
methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate has a molecular weight of 317.79 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65171145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).