N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

C18H16N2O4S — CID 56628485

IUPACN-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCOc1ccccc(NC(=O)C2C(=O)c3ccccc3SN2C)c1=O
InChIInChI=1S/C18H16N2O4S/c1-20-15(16(21)11-7-3-6-10-14(11)25-20)18(23)19-12-8-4-5-9-13(24-2)17(12)22/h3-10,15H,1-2H3,(H,19,22,23)
InChIKeyAIMBKDUGTIOUOB-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.20
Rot. Bonds3

About N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 56628485) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID56628485
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCOc1ccccc(NC(=O)C2C(=O)c3ccccc3SN2C)c1=O
InChIInChI=1S/C18H16N2O4S/c1-20-15(16(21)11-7-3-6-10-14(11)25-20)18(23)19-12-8-4-5-9-13(24-2)17(12)22/h3-10,15H,1-2H3,(H,19,22,23)
InChIKeyAIMBKDUGTIOUOB-UHFFFAOYSA-N
XLogP2.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
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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Related Compounds

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N-(6-methoxy-4-oxochromen-3-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 56628485) is N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is COc1ccccc(NC(=O)C2C(=O)c3ccccc3SN2C)c1=O.
What is the InChIKey of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is AIMBKDUGTIOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-20-15(16(21)11-7-3-6-10-14(11)25-20)18(23)19-12-8-4-5-9-13(24-2)17(12)22/h3-10,15H,1-2H3,(H,19,22,23).
What are the key properties of N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 56628485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).