benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium

C26H26N3O2S+ — CID 4228185

IUPACbenzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
SMILESC[NH+](CCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1)Cc1ccccc1
InChIInChI=1S/C26H25N3O2S/c1-29(18-20-7-3-2-4-8-20)16-15-27-25(30)21-13-11-19(12-14-21)17-24-26(31)28-22-9-5-6-10-23(22)32-24/h2-14,17H,15-16,18H2,1H3,(H,27,30)(H,28,31)/p+1
InChIKeyGCKKDLUNEIEJOT-UHFFFAOYSA-O
MW444.58 g/mol
LogP3.22
Rot. Bonds7

About benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium

benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium (PubChem CID 4228185) has the molecular formula C26H26N3O2S+ and a molecular weight of 444.58 g/mol. Its IUPAC name is benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
PubChem CID4228185
Molecular FormulaC26H26N3O2S+
Molecular Weight444.58 g/mol
Exact Mass444.17
IUPAC Namebenzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium
SMILESC[NH+](CCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1)Cc1ccccc1
InChIInChI=1S/C26H25N3O2S/c1-29(18-20-7-3-2-4-8-20)16-15-27-25(30)21-13-11-19(12-14-21)17-24-26(31)28-22-9-5-6-10-23(22)32-24/h2-14,17H,15-16,18H2,1H3,(H,27,30)(H,28,31)/p+1
InChIKeyGCKKDLUNEIEJOT-UHFFFAOYSA-O
XLogP3.22
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[3-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]propyl]-propan-2-ylazanium
CID 4114903
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4073346
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46372908
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
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
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium?
The IUPAC name of benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium (CID 4228185) is benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium.
What is the SMILES notation for benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium?
The canonical SMILES for benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium is C[NH+](CCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium?
The InChIKey is GCKKDLUNEIEJOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N3O2S/c1-29(18-20-7-3-2-4-8-20)16-15-27-25(30)21-13-11-19(12-14-21)17-24-26(31)28-22-9-5-6-10-23(22)32-24/h2-14,17H,15-16,18H2,1H3,(H,27,30)(H,28,31)/p+1.
What are the key properties of benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium?
benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium has a molecular weight of 444.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[2-[[4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoyl]amino]ethyl]azanium is sourced from PubChem (CID 4228185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).