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

C17H13ClN2O3S — CID 56628953

IUPACN-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1ccc(Cl)ccc1=O
InChIInChI=1S/C17H13ClN2O3S/c1-20-15(16(22)11-4-2-3-5-14(11)24-20)17(23)19-12-8-6-10(18)7-9-13(12)21/h2-9,15H,1H3,(H,19,21,23)
InChIKeyAYTVKWBFZUMJDY-UHFFFAOYSA-N
MW360.82 g/mol
LogP2.84
Rot. Bonds2

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

N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 56628953) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID56628953
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC NameN-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1ccc(Cl)ccc1=O
InChIInChI=1S/C17H13ClN2O3S/c1-20-15(16(22)11-4-2-3-5-14(11)24-20)17(23)19-12-8-6-10(18)7-9-13(12)21/h2-9,15H,1H3,(H,19,21,23)
InChIKeyAYTVKWBFZUMJDY-UHFFFAOYSA-N
XLogP2.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.84
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 N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 56628953) is N-(4-chloro-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-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is CN1Sc2ccccc2C(=O)C1C(=O)Nc1ccc(Cl)ccc1=O.
What is the InChIKey of N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is AYTVKWBFZUMJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-20-15(16(22)11-4-2-3-5-14(11)24-20)17(23)19-12-8-6-10(18)7-9-13(12)21/h2-9,15H,1H3,(H,19,21,23).
What are the key properties of N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 56628953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).