N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

C19H26N2O5S — CID 28610612

IUPACN-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC(C)(C)C)S1(=O)=O
InChIInChI=1S/C19H26N2O5S/c1-8-9-21-14-11-16(26-7)15(25-6)10-13(14)12(2)17(27(21,23)24)18(22)20-19(3,4)5/h8,10-11H,1,9H2,2-7H3,(H,20,22)
InChIKeyXFRXSCFAPFLWRA-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.69
Rot. Bonds5

About N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28610612) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28610612
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC NameN-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC(C)(C)C)S1(=O)=O
InChIInChI=1S/C19H26N2O5S/c1-8-9-21-14-11-16(26-7)15(25-6)10-13(14)12(2)17(27(21,23)24)18(22)20-19(3,4)5/h8,10-11H,1,9H2,2-7H3,(H,20,22)
InChIKeyXFRXSCFAPFLWRA-UHFFFAOYSA-N
XLogP2.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28610612) is N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC(C)(C)C)S1(=O)=O.
What is the InChIKey of N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is XFRXSCFAPFLWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-8-9-21-14-11-16(26-7)15(25-6)10-13(14)12(2)17(27(21,23)24)18(22)20-19(3,4)5/h8,10-11H,1,9H2,2-7H3,(H,20,22).
What are the key properties of N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28610612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).