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

C18H16N2O4S — CID 56607136

IUPACN-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2C(=O)c3ccccc3SN2C)c(=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-20-16(17(22)12-5-3-4-6-15(12)25-20)18(23)19-13-9-7-11(24-2)8-10-14(13)21/h3-10,16H,1-2H3,(H,19,21,23)
InChIKeyOVNNPMUSLUPDEO-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.20
Rot. Bonds3

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

N-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 56607136) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID56607136
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2C(=O)c3ccccc3SN2C)c(=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-20-16(17(22)12-5-3-4-6-15(12)25-20)18(23)19-13-9-7-11(24-2)8-10-14(13)21/h3-10,16H,1-2H3,(H,19,21,23)
InChIKeyOVNNPMUSLUPDEO-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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 56607136) is N-(4-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-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is COc1ccc(NC(=O)C2C(=O)c3ccccc3SN2C)c(=O)cc1.
What is the InChIKey of N-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is OVNNPMUSLUPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-20-16(17(22)12-5-3-4-6-15(12)25-20)18(23)19-13-9-7-11(24-2)8-10-14(13)21/h3-10,16H,1-2H3,(H,19,21,23).
What are the key properties of N-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
N-(4-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-(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 56607136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).