methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate

C12H13NO5S — CID 19354987

IUPACmethyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
SMILESCCc1cc2c(cc1C(=O)OC)S(=O)(=O)CNC2=O
InChIInChI=1S/C12H13NO5S/c1-3-7-4-9-10(5-8(7)12(15)18-2)19(16,17)6-13-11(9)14/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyQNBGTAUILPTLQP-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.51
Rot. Bonds2

About methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate

methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate (PubChem CID 19354987) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
PubChem CID19354987
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
SMILESCCc1cc2c(cc1C(=O)OC)S(=O)(=O)CNC2=O
InChIInChI=1S/C12H13NO5S/c1-3-7-4-9-10(5-8(7)12(15)18-2)19(16,17)6-13-11(9)14/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyQNBGTAUILPTLQP-UHFFFAOYSA-N
XLogP0.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate with MolForge

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Related Compounds

methyl 6-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19355146
methyl 6-ethyl-1,1,3-trioxo-1λ6,4-benzodithiine-7-carboxylate
CID 19354741
methyl 5-methyl-1,1-dioxo-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 19354789
methyl 6-ethyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
CID 140990900
methyl 2-(methoxymethyl)-5-oxo-7,8-dihydro-6H-1,6-naphthyridine-3-carboxylate
CID 141442004
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate
CID 66973477
methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate
CID 115095731
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
(4-ethyl-3-methoxycarbonylphenyl)-oxoazanium
CID 170760992
methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
CID 19354747

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate?
The IUPAC name of methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate (CID 19354987) is methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate.
What is the SMILES notation for methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate?
The canonical SMILES for methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate is CCc1cc2c(cc1C(=O)OC)S(=O)(=O)CNC2=O.
What is the InChIKey of methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate?
The InChIKey is QNBGTAUILPTLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-3-7-4-9-10(5-8(7)12(15)18-2)19(16,17)6-13-11(9)14/h4-5H,3,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate?
methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate is sourced from PubChem (CID 19354987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).