methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate

C12H13NO5S — CID 20887511

IUPACmethyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H13NO5S/c1-18-12(15)8-13-9-4-2-3-5-10(9)19(16,17)7-6-11(13)14/h2-5H,6-8H2,1H3
InChIKeyCAZWTWZNJACBHV-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.37
Rot. Bonds2

About methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate

methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate (PubChem CID 20887511) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate
PubChem CID20887511
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H13NO5S/c1-18-12(15)8-13-9-4-2-3-5-10(9)19(16,17)7-6-11(13)14/h2-5H,6-8H2,1H3
InChIKeyCAZWTWZNJACBHV-UHFFFAOYSA-N
XLogP0.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate (CID 20887511) is methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate is COC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate?
The InChIKey is CAZWTWZNJACBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-18-12(15)8-13-9-4-2-3-5-10(9)19(16,17)7-6-11(13)14/h2-5H,6-8H2,1H3.
What are the key properties of methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate?
methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate has a molecular weight of 283.31 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetate is sourced from PubChem (CID 20887511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).