[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C19H20N2O4S — CID 4856984

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1C
InChIInChI=1S/C19H20N2O4S/c1-11-8-13(12(2)21(11)3)15(22)10-25-18(23)9-17-19(24)20-14-6-4-5-7-16(14)26-17/h4-8,17H,9-10H2,1-3H3,(H,20,24)
InChIKeyKVJWOIXXJAMSDR-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.87
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4856984) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4856984
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1C
InChIInChI=1S/C19H20N2O4S/c1-11-8-13(12(2)21(11)3)15(22)10-25-18(23)9-17-19(24)20-14-6-4-5-7-16(14)26-17/h4-8,17H,9-10H2,1-3H3,(H,20,24)
InChIKeyKVJWOIXXJAMSDR-UHFFFAOYSA-N
XLogP2.87
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4856984) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is KVJWOIXXJAMSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-11-8-13(12(2)21(11)3)15(22)10-25-18(23)9-17-19(24)20-14-6-4-5-7-16(14)26-17/h4-8,17H,9-10H2,1-3H3,(H,20,24).
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 372.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4856984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).