4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide

C21H20N2O3S — CID 46372908

IUPAC4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C1Nc2ccccc2S/C1=C/c1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H20N2O3S/c24-20(22-13-16-4-3-11-26-16)15-9-7-14(8-10-15)12-19-21(25)23-17-5-1-2-6-18(17)27-19/h1-2,5-10,12,16H,3-4,11,13H2,(H,22,24)(H,23,25)/b19-12+
InChIKeyGVZHXPPEPWMVIX-XDHOZWIPSA-N
MW380.47 g/mol
LogP3.68
Rot. Bonds4

About 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide

4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46372908) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID46372908
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C1Nc2ccccc2S/C1=C/c1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H20N2O3S/c24-20(22-13-16-4-3-11-26-16)15-9-7-14(8-10-15)12-19-21(25)23-17-5-1-2-6-18(17)27-19/h1-2,5-10,12,16H,3-4,11,13H2,(H,22,24)(H,23,25)/b19-12+
InChIKeyGVZHXPPEPWMVIX-XDHOZWIPSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5068904
2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92657017
benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
CID 4228185
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
CID 92505074
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 6013479
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18108766
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 46372908) is 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide is O=C1Nc2ccccc2S/C1=C/c1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is GVZHXPPEPWMVIX-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-20(22-13-16-4-3-11-26-16)15-9-7-14(8-10-15)12-19-21(25)23-17-5-1-2-6-18(17)27-19/h1-2,5-10,12,16H,3-4,11,13H2,(H,22,24)(H,23,25)/b19-12+.
What are the key properties of 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide?
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 380.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46372908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).