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

C15H18N2O5S — CID 28592863

IUPAC6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(N)=O)S1(=O)=O
InChIInChI=1S/C15H18N2O5S/c1-5-6-17-11-8-13(22-4)12(21-3)7-10(11)9(2)14(15(16)18)23(17,19)20/h5,7-8H,1,6H2,2-4H3,(H2,16,18)
InChIKeyDJVCXENHDMVAHA-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.26
Rot. Bonds5

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

6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592863) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592863
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(N)=O)S1(=O)=O
InChIInChI=1S/C15H18N2O5S/c1-5-6-17-11-8-13(22-4)12(21-3)7-10(11)9(2)14(15(16)18)23(17,19)20/h5,7-8H,1,6H2,2-4H3,(H2,16,18)
InChIKeyDJVCXENHDMVAHA-UHFFFAOYSA-N
XLogP1.26
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.26
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 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592863) is 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 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(N)=O)S1(=O)=O.
What is the InChIKey of 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is DJVCXENHDMVAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-5-6-17-11-8-13(22-4)12(21-3)7-10(11)9(2)14(15(16)18)23(17,19)20/h5,7-8H,1,6H2,2-4H3,(H2,16,18).
What are the key properties of 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).