[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C20H20N2O4S — CID 2449382

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIInChI=1S/C20H20N2O4S/c1-4-7-22-12(2)8-15(13(22)3)17(23)10-26-20(25)14-5-6-18-16(9-14)21-19(24)11-27-18/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,21,24)
InChIKeyZWUGFELSWRXVTP-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.37
Rot. Bonds6

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 2449382) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID2449382
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIInChI=1S/C20H20N2O4S/c1-4-7-22-12(2)8-15(13(22)3)17(23)10-26-20(25)14-5-6-18-16(9-14)21-19(24)11-27-18/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,21,24)
InChIKeyZWUGFELSWRXVTP-UHFFFAOYSA-N
XLogP3.37
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 2449382) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is ZWUGFELSWRXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-7-22-12(2)8-15(13(22)3)17(23)10-26-20(25)14-5-6-18-16(9-14)21-19(24)11-27-18/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,21,24).
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 2449382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).