dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate

C13H13NO5S — CID 134916116

IUPACdimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1Sc2ccccc2N(C=O)[C@H]1C(=O)OC
InChIInChI=1S/C13H13NO5S/c1-18-12(16)10-11(13(17)19-2)20-9-6-4-3-5-8(9)14(10)7-15/h3-7,10-11H,1-2H3/t10-,11+/m1/s1
InChIKeyFHYUYKMZLLSJPN-MNOVXSKESA-N
MW295.32 g/mol
LogP0.84
Rot. Bonds3

About dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate

dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate (PubChem CID 134916116) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate
PubChem CID134916116
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Namedimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1Sc2ccccc2N(C=O)[C@H]1C(=O)OC
InChIInChI=1S/C13H13NO5S/c1-18-12(16)10-11(13(17)19-2)20-9-6-4-3-5-8(9)14(10)7-15/h3-7,10-11H,1-2H3/t10-,11+/m1/s1
InChIKeyFHYUYKMZLLSJPN-MNOVXSKESA-N
XLogP0.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate (CID 134916116) is dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate is COC(=O)[C@H]1Sc2ccccc2N(C=O)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate?
The InChIKey is FHYUYKMZLLSJPN-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13NO5S/c1-18-12(16)10-11(13(17)19-2)20-9-6-4-3-5-8(9)14(10)7-15/h3-7,10-11H,1-2H3/t10-,11+/m1/s1.
What are the key properties of dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate?
dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate has a molecular weight of 295.32 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate is sourced from PubChem (CID 134916116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).