[(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium

C17H20N3O3S+ — CID 8019423

IUPAC[(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccco1
InChIInChI=1S/C17H19N3O3S/c1-20(2)13(14-4-3-7-23-14)9-18-17(22)11-5-6-15-12(8-11)19-16(21)10-24-15/h3-8,13H,9-10H2,1-2H3,(H,18,22)(H,19,21)/p+1/t13-/m0/s1
InChIKeyCOSCHTJBPBMHFC-ZDUSSCGKSA-O
MW346.43 g/mol
LogP0.94
Rot. Bonds5

About [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium

[(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium (PubChem CID 8019423) has the molecular formula C17H20N3O3S+ and a molecular weight of 346.43 g/mol. Its IUPAC name is [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium
PubChem CID8019423
Molecular FormulaC17H20N3O3S+
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name[(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccco1
InChIInChI=1S/C17H19N3O3S/c1-20(2)13(14-4-3-7-23-14)9-18-17(22)11-5-6-15-12(8-11)19-16(21)10-24-15/h3-8,13H,9-10H2,1-2H3,(H,18,22)(H,19,21)/p+1/t13-/m0/s1
InChIKeyCOSCHTJBPBMHFC-ZDUSSCGKSA-O
XLogP0.94
TPSA75.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7972800
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4879008
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 31638116
N-[2-(dimethylamino)-2-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153640
N-(3-amino-2-hydroxy-3-oxopropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 107260991
2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
CID 106107780
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27740820
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
[(1S)-1-(furan-2-yl)-2-[(3-phenoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8501946
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium (CID 8019423) is [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccco1.
What is the InChIKey of [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium?
The InChIKey is COSCHTJBPBMHFC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H19N3O3S/c1-20(2)13(14-4-3-7-23-14)9-18-17(22)11-5-6-15-12(8-11)19-16(21)10-24-15/h3-8,13H,9-10H2,1-2H3,(H,18,22)(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium?
[(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium has a molecular weight of 346.43 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 8019423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).