4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide

C19H19N3O7S — CID 54729979

IUPAC4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c(OC)c1OC
InChIInChI=1S/C19H19N3O7S/c1-27-13-9-8-11(17(28-2)18(13)29-3)10-20-21-19(24)15-16(23)12-6-4-5-7-14(12)30(25,26)22-15/h4-10,22-23H,1-3H3,(H,21,24)/b20-10+
InChIKeyYQEJCDYTAIKZHV-KEBDBYFISA-N
MW433.44 g/mol
LogP1.38
Rot. Bonds6

About 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54729979) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54729979
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c(OC)c1OC
InChIInChI=1S/C19H19N3O7S/c1-27-13-9-8-11(17(28-2)18(13)29-3)10-20-21-19(24)15-16(23)12-6-4-5-7-14(12)30(25,26)22-15/h4-10,22-23H,1-3H3,(H,21,24)/b20-10+
InChIKeyYQEJCDYTAIKZHV-KEBDBYFISA-N
XLogP1.38
TPSA135.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide (CID 54729979) is 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide is COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c(OC)c1OC.
What is the InChIKey of 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is YQEJCDYTAIKZHV-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N3O7S/c1-27-13-9-8-11(17(28-2)18(13)29-3)10-20-21-19(24)15-16(23)12-6-4-5-7-14(12)30(25,26)22-15/h4-10,22-23H,1-3H3,(H,21,24)/b20-10+.
What are the key properties of 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 433.44 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dioxo-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54729979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).