N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

C17H14N2O4S — CID 56622103

IUPACN-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1ccc(O)c(=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-19-15(16(22)11-4-2-3-5-14(11)24-19)17(23)18-10-6-8-12(20)13(21)9-7-10/h2-9,15H,1H3,(H,18,23)(H,20,21)
InChIKeyDBTHNVUMHXRHTL-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.89
Rot. Bonds2

About N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 56622103) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID56622103
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC NameN-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1ccc(O)c(=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-19-15(16(22)11-4-2-3-5-14(11)24-19)17(23)18-10-6-8-12(20)13(21)9-7-10/h2-9,15H,1H3,(H,18,23)(H,20,21)
InChIKeyDBTHNVUMHXRHTL-UHFFFAOYSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 56622103) is N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is CN1Sc2ccccc2C(=O)C1C(=O)Nc1ccc(O)c(=O)cc1.
What is the InChIKey of N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is DBTHNVUMHXRHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-19-15(16(22)11-4-2-3-5-14(11)24-19)17(23)18-10-6-8-12(20)13(21)9-7-10/h2-9,15H,1H3,(H,18,23)(H,20,21).
What are the key properties of N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 56622103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).