N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide

C15H18N2O4S2 — CID 75767846

IUPACN-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
SMILESCN1C(=O)C(C)(C(=O)NC2CCS(=O)(=O)C2)Sc2ccccc21
InChIInChI=1S/C15H18N2O4S2/c1-15(13(18)16-10-7-8-23(20,21)9-10)14(19)17(2)11-5-3-4-6-12(11)22-15/h3-6,10H,7-9H2,1-2H3,(H,16,18)
InChIKeyXAPBDHMRCKLSKG-UHFFFAOYSA-N
MW354.45 g/mol
LogP0.82
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide (PubChem CID 75767846) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
PubChem CID75767846
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
SMILESCN1C(=O)C(C)(C(=O)NC2CCS(=O)(=O)C2)Sc2ccccc21
InChIInChI=1S/C15H18N2O4S2/c1-15(13(18)16-10-7-8-23(20,21)9-10)14(19)17(2)11-5-3-4-6-12(11)22-15/h3-6,10H,7-9H2,1-2H3,(H,16,18)
InChIKeyXAPBDHMRCKLSKG-UHFFFAOYSA-N
XLogP0.82
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 56686331
2,4-dimethyl-3-oxo-N-pyridin-4-yl-1,4-benzothiazine-2-carboxamide
CID 75769735
2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one
CID 56686351
N-(3,4-dimethoxyphenyl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75767802
ethyl 1-(2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxylate
CID 75767836
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2646971
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974923
N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18532804
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928661
(2S)-2-(2,3-dihydroindol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9432046

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide (CID 75767846) is N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide is CN1C(=O)C(C)(C(=O)NC2CCS(=O)(=O)C2)Sc2ccccc21.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide?
The InChIKey is XAPBDHMRCKLSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-15(13(18)16-10-7-8-23(20,21)9-10)14(19)17(2)11-5-3-4-6-12(11)22-15/h3-6,10H,7-9H2,1-2H3,(H,16,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 75767846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).