2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide

C17H14N2O3S — CID 56633608

IUPAC2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1cccccc1=O
InChIInChI=1S/C17H14N2O3S/c1-19-15(16(21)11-7-5-6-10-14(11)23-19)17(22)18-12-8-3-2-4-9-13(12)20/h2-10,15H,1H3,(H,18,20,22)
InChIKeyUOYSPUXPCUTWQQ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.19
Rot. Bonds2

About 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide

2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 56633608) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide
PubChem CID56633608
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1cccccc1=O
InChIInChI=1S/C17H14N2O3S/c1-19-15(16(21)11-7-5-6-10-14(11)23-19)17(22)18-12-8-3-2-4-9-13(12)20/h2-10,15H,1H3,(H,18,20,22)
InChIKeyUOYSPUXPCUTWQQ-UHFFFAOYSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide (CID 56633608) is 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide is CN1Sc2ccccc2C(=O)C1C(=O)Nc1cccccc1=O.
What is the InChIKey of 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is UOYSPUXPCUTWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-19-15(16(21)11-7-5-6-10-14(11)23-19)17(22)18-12-8-3-2-4-9-13(12)20/h2-10,15H,1H3,(H,18,20,22).
What are the key properties of 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide?
2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 56633608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).