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

C18H16N2O3S — CID 56633883

IUPAC2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCc1cccc(NC(=O)C2C(=O)c3ccccc3SN2C)c(=O)c1
InChIInChI=1S/C18H16N2O3S/c1-11-6-5-8-13(14(21)10-11)19-18(23)16-17(22)12-7-3-4-9-15(12)24-20(16)2/h3-10,16H,1-2H3,(H,19,21,23)
InChIKeyFLXVKGAVQGSFKZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.50
Rot. Bonds2

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

2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 56633883) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID56633883
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCc1cccc(NC(=O)C2C(=O)c3ccccc3SN2C)c(=O)c1
InChIInChI=1S/C18H16N2O3S/c1-11-6-5-8-13(14(21)10-11)19-18(23)16-17(22)12-7-3-4-9-15(12)24-20(16)2/h3-10,16H,1-2H3,(H,19,21,23)
InChIKeyFLXVKGAVQGSFKZ-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.50
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-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 56633883) is 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide is Cc1cccc(NC(=O)C2C(=O)c3ccccc3SN2C)c(=O)c1.
What is the InChIKey of 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is FLXVKGAVQGSFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-6-5-8-13(14(21)10-11)19-18(23)16-17(22)12-7-3-4-9-15(12)24-20(16)2/h3-10,16H,1-2H3,(H,19,21,23).
What are the key properties of 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 56633883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).