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

C21H16N2O2S2 — CID 4073346

IUPAC4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H16N2O2S2/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/h1-12H,13H2,(H,22,24)(H,23,25)
InChIKeyQOYYVOSFJOGWQP-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.76
Rot. Bonds4

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

4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 4073346) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID4073346
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H16N2O2S2/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/h1-12H,13H2,(H,22,24)(H,23,25)
InChIKeyQOYYVOSFJOGWQP-UHFFFAOYSA-N
XLogP4.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.76
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

N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46372908
benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
CID 4228185
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3379541
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4275081
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
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
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217
(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373944
4-pent-1-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 73067043

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide (CID 4073346) is 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide is O=C1Nc2ccccc2SC1=Cc1ccc(C(=O)NCc2cccs2)cc1.
What is the InChIKey of 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is QOYYVOSFJOGWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/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/h1-12H,13H2,(H,22,24)(H,23,25).
What are the key properties of 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide?
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 392.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 4073346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).